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Showing NP-Card for 2-Acetyl-4-methylpyridine (NP0084716)

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Record Information
Version2.0
Created at2022-04-29 05:23:06 UTC
Updated at2022-04-29 05:23:06 UTC
NP-MRD IDNP0084716
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Acetyl-4-methylpyridine
Description2-Acetyl-4-methylpyridine, also known as 2-acetyl-4-picoline, 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-4-methylpyridine is a strong basic compound (based on its pKa). Outside of the human body, 2-Acetyl-4-methylpyridine has been detected, but not quantified in, fruits. 2-Acetyl-4-methylpyridine is found in Ficus carica . This could make 2-acetyl-4-methylpyridine a potential biomarker for the consumption of these foods.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0084716 (2-Acetyl-4-methylpyridine)


  Mrv0541 05061309332D          

 10 10  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
    1.4289    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
    0.0000    0.0000    0.0000 C   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
    0.7145    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    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  2  0  0  0  0
M  END
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3D MOL for NP0084716 (2-Acetyl-4-methylpyridine)

     RDKit          3D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.3071    0.0734    0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961   -0.6121   -0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -1.6855   -0.8412 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7923   -0.0341    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3329   -0.6665   -0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6136   -0.1626   -0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8285   -0.8570   -0.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911    1.0253    0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5751    1.6750    0.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6254    1.1198    0.7012 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1208   -0.6423    0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1147    0.6637    1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7210    0.7973   -0.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2531   -1.5897   -0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7082   -0.3494   -0.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8097   -0.9043   -1.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7861   -1.9189   -0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6852    1.4491    0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6839    2.6187    1.4904 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  9  1  0
  9  8  2  0
  8  6  1  0
  6  7  1  0
  6  5  2  0
  5  4  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  9 19  1  0
  8 18  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
  5 14  1  0
M  END
Download

3D SDF for NP0084716 (2-Acetyl-4-methylpyridine)


  Mrv0541 05061309332D          

 10 10  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
    1.4289    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
    0.0000    0.0000    0.0000 C   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
    0.7145    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    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0084716

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO/c1-6-3-4-9-8(5-6)7(2)10/h3-5H,1-2H3

> <INCHI_KEY>
HRVQMQWVGKYDCF-UHFFFAOYSA-N

> <FORMULA>
C8H9NO

> <MOLECULAR_WEIGHT>
135.1632

> <EXACT_MASS>
135.068413915

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.616023624456227

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4-methylpyridin-2-yl)ethan-1-one

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
1.2124926226666668

> <ALOGPS_LOGS>
-0.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.014783065553683

> <JCHEM_PKA_STRONGEST_BASIC>
3.525641418669242

> <JCHEM_POLAR_SURFACE_AREA>
29.96

> <JCHEM_REFRACTIVITY>
38.9731

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.17e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-methylpyridin-2-yl)ethanone

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0084716 (2-Acetyl-4-methylpyridine)

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PDB for NP0084716 (2-Acetyl-4-methylpyridine)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3    4    6                                                       
CONECT    4    3    9                                                       
CONECT    5    6    8                                                       
CONECT    6    1    3    5                                                  
CONECT    7    2    8   10                                                  
CONECT    8    5    7    9                                                  
CONECT    9    4    8                                                       
CONECT   10    7                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for NP0084716 (2-Acetyl-4-methylpyridine)
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SMILES for NP0084716 (2-Acetyl-4-methylpyridine)
CC(=O)C1=NC=CC(C)=C1
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INCHI for NP0084716 (2-Acetyl-4-methylpyridine)
InChI=1S/C8H9NO/c1-6-3-4-9-8(5-6)7(2)10/h3-5H,1-2H3
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View in JSmol
Synonyms
ValueSource
1-(4-Methyl-2-pyridinyl)ethanone, 9ciHMDB
2-Acetyl-4-picolineHMDB
Methyl 4-methyl-2-pyridyl ketone, 8ciHMDB
Chemical FormulaC8H9NO
Average Mass135.1632 Da
Monoisotopic Mass135.06841 Da
IUPAC Name1-(4-methylpyridin-2-yl)ethan-1-one
Traditional Name1-(4-methylpyridin-2-yl)ethanone
CAS Registry NumberNot Available
SMILES
CC(=O)C1=NC=CC(C)=C1
InChI Identifier
InChI=1S/C8H9NO/c1-6-3-4-9-8(5-6)7(2)10/h3-5H,1-2H3
InChI KeyHRVQMQWVGKYDCF-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
Ficus caricaPlant
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
    • 

  • Pyridine
    • 

  • Heteroaromatic compound
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen 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
logP1.07ALOGPS
logP1.21ChemAxon
logS-0.34ALOGPS
pKa (Strongest Acidic)15.01ChemAxon
pKa (Strongest Basic)3.53ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.96 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity38.97 m³·mol⁻¹ChemAxon
Polarizability14.62 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0037071  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016055  
KNApSAcK IDNot Available
Chemspider ID490943  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound564760  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available