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Showing NP-Card for 2,6-Diethylpyrazine (NP0045097)

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Record Information
Version2.0
Created at2022-03-10 18:57:55 UTC
Updated at2022-03-10 22:17:09 UTC
NP-MRD IDNP0045097
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,6-Diethylpyrazine
Description2,6-Diethylpyrazine, C6H8N2, belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms. 2,6-Diethylpyrazine is a di-ethylated or alkylated derivative of pyrazine. Alkylpyrazines are pyrazine compounds with different substitution patterns. 2,6-Diethylpyrazine is a moderately basic, colorless to pale yellow clear liquid with a nutty, hazelnut flavor. 2,6-Diethylpyrazine has been detected in coffee and coffee products. Some alkylpyrazines are naturally occurring highly aromatic substances which often have an extremely low odor threshold and contribute to the taste and aroma of various foods including cocoa, baked goods, coffee and wines. Alkylpyrazines are also formed during the cooking of some foods via Maillard reactions, which is a chemical reaction between amino acids and reducing sugars that gives browned food its distinctive flavor (https://Doi.Org/10.1093/Chemse/10.3.287). 2,6-Diethylpyrazine is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke (https://Doi.Org/10.1007/978-1-59259-947-9_2).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0045097 (2,6-Diethylpyrazine)


  Mrv1652303202019012D          

 10 10  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   -1.2375    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   -0.4125    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
    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 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
    1.4289    0.0000    0.0000 N   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
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
M  END
Download

3D MOL for NP0045097 (2,6-Diethylpyrazine)

     RDKit          3D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -3.1749    1.0898   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3545    0.1929   -0.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1623   -0.3470   -0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2530   -1.5438    0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1656   -2.0350    1.0537 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0120   -1.3634    1.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207   -0.1513    0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983    0.6036    0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2633    0.2203   -0.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0284    0.3103   -0.2777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1466    1.2680   -0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2901    0.6901    0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6706    2.0944    0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0212    0.7982   -1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0016   -0.6144   -1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2138   -2.0421    0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8939   -1.7143    1.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9889    0.3886    1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1865    1.6937    0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7248    1.1334   -1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6852   -0.2773   -1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1520   -0.3946   -0.5599 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10  3  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  4 16  1  0
  6 17  1  0
  8 18  1  0
  8 19  1  0
  9 20  1  0
  9 21  1  0
  9 22  1  0
M  END
Download

3D SDF for NP0045097 (2,6-Diethylpyrazine)


  Mrv1652303202019012D          

 10 10  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   -1.2375    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   -0.4125    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
    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 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
    1.4289    0.0000    0.0000 N   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
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0045097

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1=CN=CC(CC)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2/c1-3-7-5-9-6-8(4-2)10-7/h5-6H,3-4H2,1-2H3

> <INCHI_KEY>
QDWOWLUANUBTGE-UHFFFAOYSA-N

> <FORMULA>
C8H12N2

> <MOLECULAR_WEIGHT>
136.1943

> <EXACT_MASS>
136.100048394

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
15.708683317368003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-diethylpyrazine

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.201712994

> <ALOGPS_LOGS>
-0.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.8045370408700638

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
40.181

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.44e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-diethylpyrazine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0045097 (2,6-Diethylpyrazine)

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PDB for NP0045097 (2,6-Diethylpyrazine)
HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         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  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    7                                                       
CONECT    4    2    8                                                       
CONECT    5    7    9                                                       
CONECT    6    8    9                                                       
CONECT    7    3    5   10                                                  
CONECT    8    4    6   10                                                  
CONECT    9    5    6                                                       
CONECT   10    7    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for NP0045097 (2,6-Diethylpyrazine)
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SMILES for NP0045097 (2,6-Diethylpyrazine)
CCC1=CN=CC(CC)=N1
Download
INCHI for NP0045097 (2,6-Diethylpyrazine)
InChI=1S/C8H12N2/c1-3-7-5-9-6-8(4-2)10-7/h5-6H,3-4H2,1-2H3
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View in JSmol
Synonyms
ValueSource
2,6-Diethyl-pyrazineHMDB
Chemical FormulaC8H12N2
Average Mass136.1943 Da
Monoisotopic Mass136.10005 Da
IUPAC Name2,6-diethylpyrazine
Traditional Name2,6-diethylpyrazine
CAS Registry Number13067-27-1
SMILES
CCC1=CN=CC(CC)=N1
InChI Identifier
InChI=1S/C8H12N2/c1-3-7-5-9-6-8(4-2)10-7/h5-6H,3-4H2,1-2H3
InChI KeyQDWOWLUANUBTGE-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
Cannabis sativaNULL
      Not Available
Coffea arabica L.FooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Coffea canephoraFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Mandragora autumnalisPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassDiazines  
Sub ClassPyrazines  
Direct ParentPyrazines  
Alternative Parents
Substituents
  • Pyrazine
    • 

  • Heteroaromatic compound
    • 

  • Azacycle
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • 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
logP1.62ALOGPS
logP1.2ChemAxon
logS-0.6ALOGPS
pKa (Strongest Basic)1.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity40.18 m³·mol⁻¹ChemAxon
Polarizability15.71 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0036809  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015755  
KNApSAcK IDNot Available
Chemspider ID74971  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound83101  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available