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Showing NP-Card for 2-Acetyl-3-hydroxy-6-methylpyridine (NP0084805)

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Record Information
Version2.0
Created at2022-04-29 05:26:54 UTC
Updated at2022-04-29 05:26:54 UTC
NP-MRD IDNP0084805
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Acetyl-3-hydroxy-6-methylpyridine
Description1038399-45-9 Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. 2-Acetyl-3-hydroxy-6-methylpyridine is found in Abelmoschus moschatus . Based on a literature review very few articles have been published on 1038399-45-9.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0084805 (2-Acetyl-3-hydroxy-6-methylpyridine)


  Mrv1652304292207262D          

 11 11  0  0  0  0            999 V2000
    0.7145    2.0625    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    0.8250    0.0000 N   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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   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
    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  4  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
M  END
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3D MOL for NP0084805 (2-Acetyl-3-hydroxy-6-methylpyridine)

     RDKit          3D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -2.2806    1.6691    0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1224    0.3447    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1528   -0.2592   -0.2473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7863   -0.1723   -0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019    0.5439    0.2947 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5599    0.1607    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7147    0.9641    0.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7801   -1.0479   -0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7503   -1.8386   -0.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5660   -1.3647   -0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5267   -2.2192   -1.2271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2199    2.1230    0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4343    2.3453    0.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2861    1.5466    1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6786    1.9798    0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6506    0.9953    1.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6592    0.4530    0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8154   -1.3650   -0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9420   -2.7867   -1.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4775   -2.0719   -1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4 10  2  0
 10 11  1  0
 10  9  1  0
  9  8  2  0
  8  6  1  0
  6  7  1  0
  6  5  2  0
  5  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
 11 20  1  0
  9 19  1  0
  8 18  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
M  END
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3D SDF for NP0084805 (2-Acetyl-3-hydroxy-6-methylpyridine)


  Mrv1652304292207262D          

 11 11  0  0  0  0            999 V2000
    0.7145    2.0625    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    0.8250    0.0000 N   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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   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
    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  4  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0084805

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO2/c1-5-3-4-7(11)8(9-5)6(2)10/h3-4,11H,1-2H3

> <INCHI_KEY>
ZHXFIAWKTKFCKA-UHFFFAOYSA-N

> <FORMULA>
C8H9NO2

> <MOLECULAR_WEIGHT>
151.165

> <EXACT_MASS>
151.063328534

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.476806030334128

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3-hydroxy-6-methylpyridin-2-yl)ethan-1-one

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
1.1768760806666667

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.432599907950717

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.937904350259233

> <JCHEM_PKA_STRONGEST_BASIC>
3.7703116675662653

> <JCHEM_POLAR_SURFACE_AREA>
50.19

> <JCHEM_REFRACTIVITY>
40.5043

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-hydroxy-6-methylpyridin-2-yl)ethanone

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0084805 (2-Acetyl-3-hydroxy-6-methylpyridine)

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PDB for NP0084805 (2-Acetyl-3-hydroxy-6-methylpyridine)
HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10    2                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0084805 (2-Acetyl-3-hydroxy-6-methylpyridine)
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SMILES for NP0084805 (2-Acetyl-3-hydroxy-6-methylpyridine)
CC(=O)C1=C(O)C=CC(C)=N1
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INCHI for NP0084805 (2-Acetyl-3-hydroxy-6-methylpyridine)
InChI=1S/C8H9NO2/c1-5-3-4-7(11)8(9-5)6(2)10/h3-4,11H,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC8H9NO2
Average Mass151.1650 Da
Monoisotopic Mass151.06333 Da
IUPAC Name1-(3-hydroxy-6-methylpyridin-2-yl)ethan-1-one
Traditional Name1-(3-hydroxy-6-methylpyridin-2-yl)ethanone
CAS Registry NumberNot Available
SMILES
CC(=O)C1=C(O)C=CC(C)=N1
InChI Identifier
InChI=1S/C8H9NO2/c1-5-3-4-7(11)8(9-5)6(2)10/h3-4,11H,1-2H3
InChI KeyZHXFIAWKTKFCKA-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Abelmoschus moschatusPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentAryl alkyl ketones  
Alternative Parents
Substituents
  • Aryl alkyl ketone
    • 

  • Methylpyridine
    • 

  • Hydroxypyridine
    • 

  • Pyridine
    • 

  • Heteroaromatic compound
    • 

  • Vinylogous acid
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organic nitrogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP1.28ALOGPS
logP1.18ChemAxon
logS-0.96ALOGPS
pKa (Strongest Acidic)8.94ChemAxon
pKa (Strongest Basic)3.77ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area50.19 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.5 m³·mol⁻¹ChemAxon
Polarizability15.48 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 IDC00054400  
Chemspider ID19271633  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21364029  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available