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Showing NP-Card for methyl 5-(1-hydroxyethyl)pyridine-3-carboxylate (NP0317257)

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Record Information
Version2.0
Created at2022-09-11 17:01:40 UTC
Updated at2022-09-11 17:01:41 UTC
NP-MRD IDNP0317257
Secondary Accession NumbersNone
Natural Product Identification
Common Namemethyl 5-(1-hydroxyethyl)pyridine-3-carboxylate
DescriptionMethyl 5-(1-hydroxyethyl)pyridine-3-carboxylate belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group. methyl 5-(1-hydroxyethyl)pyridine-3-carboxylate is found in Nauclea diderrichii and Strychnos spinosa. Methyl 5-(1-hydroxyethyl)pyridine-3-carboxylate is a moderately basic compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0317257 (methyl 5-(1-hydroxyethyl)pyridine-3-carboxylate)


  Mrv1533004241500312D          

 13 13  0  0  0  0            999 V2000
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
Download

3D MOL for NP0317257 (methyl 5-(1-hydroxyethyl)pyridine-3-carboxylate)

     RDKit          3D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.1435    1.3911    0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8197    0.9798    0.5166 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334   -0.3231    0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4889   -1.1362    0.0773 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1740   -0.7488   -0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900   -2.0458   -0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3690   -2.4461   -0.8194 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4237   -1.6136   -0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1871   -0.3060   -0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2861    0.6862   -0.3042 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6411    0.0191   -0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1866    1.4488    0.8583 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0972    0.1164   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455    1.7660    1.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4183    2.1978    0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847    0.5773    0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417   -2.7277   -0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4377   -1.9675   -1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1918    1.3704   -1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6398   -0.9284    0.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4223    0.6651    0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9325   -0.2178   -1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9451    2.1007    0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3260    1.1423    0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 13  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 13  5  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  6 17  1  0
  8 18  1  0
 13 24  1  0
 10 19  1  6
 11 20  1  0
 11 21  1  0
 11 22  1  0
 12 23  1  0
M  END
Download

3D SDF for NP0317257 (methyl 5-(1-hydroxyethyl)pyridine-3-carboxylate)


  Mrv1533004241500312D          

 13 13  0  0  0  0            999 V2000
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0317257

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=CN=CC(=C1)C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO3/c1-6(11)7-3-8(5-10-4-7)9(12)13-2/h3-6,11H,1-2H3

> <INCHI_KEY>
WVNTUMMLZVFENY-UHFFFAOYSA-N

> <FORMULA>
C9H11NO3

> <MOLECULAR_WEIGHT>
181.191

> <EXACT_MASS>
181.073893218

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
18.360914419208292

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 5-(1-hydroxyethyl)pyridine-3-carboxylate

> <ALOGPS_LOGP>
0.39

> <JCHEM_LOGP>
0.40827561033333337

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.340715035107714

> <JCHEM_PKA_STRONGEST_BASIC>
2.8481261392435306

> <JCHEM_POLAR_SURFACE_AREA>
59.42

> <JCHEM_REFRACTIVITY>
47.1611

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 5-(1-hydroxyethyl)pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0317257 (methyl 5-(1-hydroxyethyl)pyridine-3-carboxylate)

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PDB for NP0317257 (methyl 5-(1-hydroxyethyl)pyridine-3-carboxylate)
HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9    5                                                       
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

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3D PDB for NP0317257 (methyl 5-(1-hydroxyethyl)pyridine-3-carboxylate)
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SMILES for NP0317257 (methyl 5-(1-hydroxyethyl)pyridine-3-carboxylate)
COC(=O)C1=CN=CC(=C1)C(C)O
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INCHI for NP0317257 (methyl 5-(1-hydroxyethyl)pyridine-3-carboxylate)
InChI=1S/C9H11NO3/c1-6(11)7-3-8(5-10-4-7)9(12)13-2/h3-6,11H,1-2H3
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View in JSmol
Synonyms
ValueSource
Methyl 5-(1-hydroxyethyl)pyridine-3-carboxylic acidGenerator
Chemical FormulaC9H11NO3
Average Mass181.1910 Da
Monoisotopic Mass181.07389 Da
IUPAC Namemethyl 5-(1-hydroxyethyl)pyridine-3-carboxylate
Traditional Namemethyl 5-(1-hydroxyethyl)pyridine-3-carboxylate
CAS Registry NumberNot Available
SMILES
COC(=O)C1=CN=CC(=C1)C(C)O
InChI Identifier
InChI=1S/C9H11NO3/c1-6(11)7-3-8(5-10-4-7)9(12)13-2/h3-6,11H,1-2H3
InChI KeyWVNTUMMLZVFENY-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Nauclea diderrichiiLOTUS Database
Strychnos spinosaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPyridines and derivatives  
Sub ClassPyridinecarboxylic acids and derivatives  
Direct ParentPyridinecarboxylic acids  
Alternative Parents
Substituents
  • Pyridine carboxylic acid
    • 

  • Heteroaromatic compound
    • 

  • Methyl ester
    • 

  • Carboxylic acid ester
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid derivative
    • 

  • Azacycle
    • 

  • Alcohol
    • 

  • Aromatic alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.39ALOGPS
logP0.41ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)14.34ChemAxon
pKa (Strongest Basic)2.85ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area59.42 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity47.16 m³·mol⁻¹ChemAxon
Polarizability18.36 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10012541  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]