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Showing NP-Card for 2-Acetylpyrazine (NP0332178)

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Record Information
Version2.0
Created at2023-12-01 00:01:26 UTC
Updated at2024-09-03 04:18:16 UTC
NP-MRD IDNP0332178
Natural Product DOIhttps://doi.org/10.57994/1343
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Acetylpyrazine
Description2-Acetylpyrazine, also known as 1-pyrazinylethanone or fema 3126, 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-Acetylpyrazine is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Acetylpyrazine is a bitter, bread crust, and chip tasting compound. Outside of the human body,. 2-Acetylpyrazine is a flavouring ingredient.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0332178 (2-Acetylpyrazine)


  Mrv0541 05061306112D          

  9  9  0  0  0  0            999 V2000
    1.4289    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
    0.7145    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
    0.0000    0.0000    0.0000 N   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
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  2  2  0  0  0  0
  7  4  1  0  0  0  0
  8  3  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  2  0  0  0  0
M  END
Download

3D MOL for NP0332178 (2-Acetylpyrazine)

     RDKit          3D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.5078   -0.5495    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4906    0.4754    0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9157    1.5650    0.7780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0608    0.2747    0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8155    1.2851    0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1593    1.1244    0.2757 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6699   -0.0203   -0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -1.0289   -0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4483   -0.8696   -0.3637 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0659   -1.1778   -0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8230   -1.1490    0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3774   -0.0371   -0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4097    2.2110    0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7396   -0.1603   -0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2120   -1.9430   -0.9255 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  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  5 13  1  0
  7 14  1  0
  8 15  1  0
M  END
Download

3D SDF for NP0332178 (2-Acetylpyrazine)


  Mrv0541 05061306112D          

  9  9  0  0  0  0            999 V2000
    1.4289    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
    0.7145    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
    0.0000    0.0000    0.0000 N   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
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  2  2  0  0  0  0
  7  4  1  0  0  0  0
  8  3  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332178

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N2O/c1-5(9)6-4-7-2-3-8-6/h2-4H,1H3

> <INCHI_KEY>
DBZAKQWXICEWNW-UHFFFAOYSA-N

> <FORMULA>
C6H6N2O

> <MOLECULAR_WEIGHT>
122.1246

> <EXACT_MASS>
122.048012824

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
11.805709775525493

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(pyrazin-2-yl)ethan-1-one

> <ALOGPS_LOGP>
-0.15

> <JCHEM_LOGP>
-0.5186011936666666

> <ALOGPS_LOGS>
-0.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.432861533266465

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4500820133848781

> <JCHEM_POLAR_SURFACE_AREA>
42.85

> <JCHEM_REFRACTIVITY>
31.775000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetylpyrazine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0332178 (2-Acetylpyrazine)

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PDB for NP0332178 (2-Acetylpyrazine)
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       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    3    7                                                       
CONECT    3    2    8                                                       
CONECT    4    6    7                                                       
CONECT    5    1    6    9                                                  
CONECT    6    4    5    8                                                  
CONECT    7    2    4                                                       
CONECT    8    3    6                                                       
CONECT    9    5                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

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3D PDB for NP0332178 (2-Acetylpyrazine)
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SMILES for NP0332178 (2-Acetylpyrazine)
CC(=O)C1=CN=CC=N1
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INCHI for NP0332178 (2-Acetylpyrazine)
InChI=1S/C6H6N2O/c1-5(9)6-4-7-2-3-8-6/h2-4H,1H3
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View in JSmol
Synonyms
ValueSource
1-(2-Pyrazinyl)-ethanoneHMDB
1-(2-Pyrazinyl)ethanoneHMDB
1-Pyrazin-2-ylethan-1-oneHMDB
1-Pyrazinyl-ethanoneHMDB
1-PyrazinylethanoneHMDB
AcetylpyrazineHMDB
FEMA 3126HMDB
Ketone, methyl pyrazinylHMDB
L-Pyrazinyl-ethanoneHMDB
Methyl pyrazinyl ketoneHMDB
Pyrazin-1-ylethan-1-oneHMDB
Pyrazine der.HMDB
Chemical FormulaC6H6N2O
Average Mass122.1246 Da
Monoisotopic Mass122.04801 Da
IUPAC Name1-(pyrazin-2-yl)ethan-1-one
Traditional Nameacetylpyrazine
CAS Registry NumberNot Available
SMILES
CC(=O)C1=CN=CC=N1
InChI Identifier
InChI=1S/C6H6N2O/c1-5(9)6-4-7-2-3-8-6/h2-4H,1H3
InChI KeyDBZAKQWXICEWNW-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-05-03View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-05-03View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-05-03View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, CD3OD, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-05-03View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-05-03View Spectrum
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
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 600.133705802, CD3OD, simulated)bgnzk@missouri.eduSumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-05-03View Spectrum
Species
Species of OriginNot Available
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
    • 

  • Pyrazine
    • 

  • 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
logP-0.15ALOGPS
logP-0.52ChemAxon
logS-0.07ALOGPS
pKa (Strongest Acidic)14.43ChemAxon
pKa (Strongest Basic)-0.45ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area42.85 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity31.78 m³·mol⁻¹ChemAxon
Polarizability11.81 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031861  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008545  
KNApSAcK IDNot Available
Chemspider ID28682  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAcetylpyrazine  
METLIN IDNot Available
PubChem Compound30914  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available