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Showing NP-Card for 6-(methoxycarbonyl)pyridine-2-carboxylic acid (NP0142683)

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Record Information
Version2.0
Created at2022-09-01 21:16:33 UTC
Updated at2022-09-01 21:16:33 UTC
NP-MRD IDNP0142683
Secondary Accession NumbersNone
Natural Product Identification
Common Name6-(methoxycarbonyl)pyridine-2-carboxylic acid
Description7170-36-7 Belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group. 6-(methoxycarbonyl)pyridine-2-carboxylic acid is found in Penicillium bilaiae. 7170-36-7 Is a very strong basic compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0142683 (6-(methoxycarbonyl)pyridine-2-carboxylic acid)


  Mrv1533004191518162D          

 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 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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
   -0.7145   -1.2375    0.0000 O   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  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
Download

3D MOL for NP0142683 (6-(methoxycarbonyl)pyridine-2-carboxylic acid)

     RDKit          3D

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.6477    0.9365   -0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2456    0.7770   -0.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7272   -0.4820   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4491   -1.4857   -0.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2692   -0.6397    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2947   -1.8878    0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6723   -2.0222    0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4657   -0.9175    0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8941    0.3255    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7365    1.5170    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9820    1.4020    0.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2024    2.7846   -0.0918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5583    0.4186    0.0249 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9112    1.8166   -0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0656   -0.0051   -0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0633    1.1650    0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542   -2.7522    0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1342   -2.9898    0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5631   -0.9543    0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2298    2.9936   -0.1273 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 12  1  0
 10 11  2  0
 13  5  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
 12 20  1  0
M  END
Download

3D SDF for NP0142683 (6-(methoxycarbonyl)pyridine-2-carboxylic acid)


  Mrv1533004191518162D          

 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 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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
   -0.7145   -1.2375    0.0000 O   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  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0142683

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=CC=CC(=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NO4/c1-13-8(12)6-4-2-3-5(9-6)7(10)11/h2-4H,1H3,(H,10,11)

> <INCHI_KEY>
VWIOMFMPIVMLIR-UHFFFAOYSA-N

> <FORMULA>
C8H7NO4

> <MOLECULAR_WEIGHT>
181.147

> <EXACT_MASS>
181.037507709

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
16.796969004900408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(methoxycarbonyl)pyridine-2-carboxylic acid

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
-0.8531399809265415

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8839712560421984

> <JCHEM_PKA_STRONGEST_BASIC>
5.723988475200564

> <JCHEM_POLAR_SURFACE_AREA>
76.49

> <JCHEM_REFRACTIVITY>
42.4386

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.88e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(methoxycarbonyl)pyridine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0142683 (6-(methoxycarbonyl)pyridine-2-carboxylic acid)

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PDB for NP0142683 (6-(methoxycarbonyl)pyridine-2-carboxylic acid)
HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-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  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+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  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+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 NP0142683 (6-(methoxycarbonyl)pyridine-2-carboxylic acid)
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SMILES for NP0142683 (6-(methoxycarbonyl)pyridine-2-carboxylic acid)
COC(=O)C1=CC=CC(=N1)C(O)=O
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INCHI for NP0142683 (6-(methoxycarbonyl)pyridine-2-carboxylic acid)
InChI=1S/C8H7NO4/c1-13-8(12)6-4-2-3-5(9-6)7(10)11/h2-4H,1H3,(H,10,11)
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View in JSmol
SynonymsNot Available
Chemical FormulaC8H7NO4
Average Mass181.1470 Da
Monoisotopic Mass181.03751 Da
IUPAC Name6-(methoxycarbonyl)pyridine-2-carboxylic acid
Traditional Name6-(methoxycarbonyl)pyridine-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
COC(=O)C1=CC=CC(=N1)C(O)=O
InChI Identifier
InChI=1S/C8H7NO4/c1-13-8(12)6-4-2-3-5(9-6)7(10)11/h2-4H,1H3,(H,10,11)
InChI KeyVWIOMFMPIVMLIR-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
Penicillium bilaiaeLOTUS 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
    • 

  • Azacycle
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen 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
logP0.74ALOGPS
logP-0.85ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)0.88ChemAxon
pKa (Strongest Basic)5.72ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area76.49 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity42.44 m³·mol⁻¹ChemAxon
Polarizability16.8 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
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 Compound4019172  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]