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Showing NP-Card for 2-Acetyl-3-methylpyrazine (NP0085208)

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Record Information
Version2.0
Created at2022-04-29 05:47:38 UTC
Updated at2022-04-29 05:47:38 UTC
NP-MRD IDNP0085208
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Acetyl-3-methylpyrazine
Description2-Acetyl-3-methylpyrazine, also known as 2-methyl-3-acetylpyrazine or pyrazine, 2-acetyl-3-methyl, 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-methylpyrazine is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Acetyl-3-methylpyrazine is a grain, nutty, and roasted tasting compound. Outside of the human body, 2-Acetyl-3-methylpyrazine has been detected, but not quantified in, cereals and cereal products and crustaceans. 2-Acetyl-3-methylpyrazine is found in Panulirus argus . This could make 2-acetyl-3-methylpyrazine a potential biomarker for the consumption of these foods.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0085208 (2-Acetyl-3-methylpyrazine)


  Mrv0541 02241218182D          

 10 10  0  0  0  0            999 V2000
   -1.4278    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    1.2361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
Download

3D MOL for NP0085208 (2-Acetyl-3-methylpyrazine)

     RDKit          3D

 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.4172   -1.2199   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5221   -0.0151   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0685    1.0949   -0.2486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0802   -0.1959    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4564   -1.3969    0.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7828   -1.6284    0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6029   -0.5233    0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0885    0.7156    0.1126 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7434    0.9047   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1809    2.2735   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7362   -1.5118   -1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2587   -1.0141    0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8529   -2.0818    0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1909   -2.6244    0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729   -0.6929    0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4795    2.5076    0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349    3.0089   -0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3385    2.3992   -1.1235 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 10  1  0
  9  4  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  6 14  1  0
  7 15  1  0
 10 16  1  0
 10 17  1  0
 10 18  1  0
M  END
Download

3D SDF for NP0085208 (2-Acetyl-3-methylpyrazine)


  Mrv0541 02241218182D          

 10 10  0  0  0  0            999 V2000
   -1.4278    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    1.2361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0085208

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)C1=NC=CN=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C7H8N2O/c1-5-7(6(2)10)9-4-3-8-5/h3-4H,1-2H3

> <INCHI_KEY>
QUNOTZOHYZZWKQ-UHFFFAOYSA-N

> <FORMULA>
C7H8N2O

> <MOLECULAR_WEIGHT>
136.1512

> <EXACT_MASS>
136.063662888

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
13.834305313093697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3-methylpyrazin-2-yl)ethan-1-one

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
-0.38723102466666653

> <ALOGPS_LOGS>
-0.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.625162658864244

> <JCHEM_PKA_STRONGEST_BASIC>
0.4441164841397892

> <JCHEM_POLAR_SURFACE_AREA>
42.85

> <JCHEM_REFRACTIVITY>
36.3665

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-methylpyrazin-2-yl)ethanone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0085208 (2-Acetyl-3-methylpyrazine)

Download
PDB for NP0085208 (2-Acetyl-3-methylpyrazine)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.665   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.665   0.000   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -1.333  -0.770   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -0.004   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.004   1.540   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -1.333   2.307   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.331   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.331  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.665   0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.331  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    1    5                                                       
CONECT    7    5                                                            
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for NP0085208 (2-Acetyl-3-methylpyrazine)
Download
SMILES for NP0085208 (2-Acetyl-3-methylpyrazine)
CC(=O)C1=NC=CN=C1C
Download
INCHI for NP0085208 (2-Acetyl-3-methylpyrazine)
InChI=1S/C7H8N2O/c1-5-7(6(2)10)9-4-3-8-5/h3-4H,1-2H3
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View in JSmol
Synonyms
ValueSource
1-(3-Methyl-2-pyrazinyl)ethanoneHMDB
1-(3-Methylpyrazinyl)-ethanoneHMDB
1-(3-Methylpyrazinyl)ethan-1-oneHMDB
1-(3-Methylpyrazinyl)ethanone, 9ciHMDB
1-[3-Methyl-2-pyrazinyl]-1-ethanoneHMDB
2-Methyl-3-acetylpyrazineHMDB
3-Acetyl-2-methylpyrazineHMDB
Methyl (3-methylpyrazinyl) ketone, 8ciHMDB
Pyrazine, 2-acetyl-3-methylHMDB
Pyrazine, 3-acetyl-2-methylHMDB
Chemical FormulaC7H8N2O
Average Mass136.1512 Da
Monoisotopic Mass136.06366 Da
IUPAC Name1-(3-methylpyrazin-2-yl)ethan-1-one
Traditional Name1-(3-methylpyrazin-2-yl)ethanone
CAS Registry NumberNot Available
SMILES
CC(=O)C1=NC=CN=C1C
InChI Identifier
InChI=1S/C7H8N2O/c1-5-7(6(2)10)9-4-3-8-5/h3-4H,1-2H3
InChI KeyQUNOTZOHYZZWKQ-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
Panulirus argus-
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
logP0.42ALOGPS
logP-0.39ChemAxon
logS-0.51ALOGPS
pKa (Strongest Acidic)14.63ChemAxon
pKa (Strongest Basic)0.44ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area42.85 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity36.37 m³·mol⁻¹ChemAxon
Polarizability13.83 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0030001  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB001290  
KNApSAcK IDNot Available
Chemspider ID29762  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound32093  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available