Ethylpyrazine

  • GreenMolBD CID : 34
  • Molecular Formula : C6H8N2
  • Molecular Weight : 108.144
  • Exact Molecular Mass : 108.069
  • IUPAC Name : 2-ethylpyrazine
  • InChI : InChI=1S/C6H8N2/c1-2-6-5-7-3-4-8-6/h3-5H,2H2,1H3
  • InChI Key : KVFIJIWMDBAGDP-UHFFFAOYSA-N
  • Canonical SMILES : CCC1=NC=CN=C1
  • Isomeric SMILES : CCc1cnccn1
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as pyrazines. These 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.

1.2. Taxonomy Tree

1.3. Alternative Parent

Heteroaromatic compounds; Azacyclic compounds; Organopnictogen compounds; Organonitrogen compounds; Hydrocarbon derivatives;

1.4. Molecular Framework

Aromatic heteromonocyclic compounds

1.5. Substituents

Pyrazine; Heteroaromatic compound; Azacycle; Organic nitrogen compound; Organopnictogen compound; Hydrocarbon derivative; Organonitrogen compound; Aromatic heteromonocyclic compound

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
1.03897 25.78 0 2 8 1 6 6 3.141 159.577 129.875 0.677691

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
7.551065 0.39 -5.236 -10.00914 -0.46375 4.773

4. Compound Reactivity

DLP nRFG nLMR
6 0 4

5. Topkat Properties

WOE Prediction Ames Prediction DTP Prediction Rat Oral LD50 (g/kg body weight) Rat Inhalational LC50 (mg/m3/h) Chronic LOAEL (g/kg body weight) Skin Irritancy Skin Sensitization Ocular Irritancy Aerobic Biodegradability Prediction Fathead Minnow LC50 (g/l) Daphnia EC50 (mg/l)
Non-Carcinogen Non-Mutagen Non-Toxic 1.182 33569.3 0.0694525 Mild Strong Severe Degradable 0.324664 59.1277

6. Drug-Likeliness Test

Lipinski's rule of five Jorgensen's rule of three Goshe filter Veber filter PAINS1 PAINS2 PAINS3
Yes Yes No Yes Yes Yes Yes

7. Synonyms

Name
2-ETHYLPYRAZINE
Ethylpyrazine
13925-00-3
2-Ethyl-1,4-diazine
Pyrazine, ethyl-
Moldin
2-ethyl pyrazine
Pyrazine, 2-ethyl-
FEMA No. 3281
UNII-0QO4LUV16Z
2-Ethyl-pyrazine
CCRIS 2931
EINECS 237-691-5
BRN 0108200
CHEBI:73232
FEMA 3281
KVFIJIWMDBAGDP-UHFFFAOYSA-N
ST088029
ethyl-pyrazine
ethylpyrazine, 2-
Ethylpyrazine, 98%
AC1L1AWX
ACMC-1BSB3
0QO4LUV16Z
SCHEMBL12431
5-23-05-00402 (Beilstein Handbook Reference)
KSC174C3D
CHEMBL97525
DTXSID2065676
2-Ethylpyrazine, >=98%, FG
Ethylpyrazine, analytical standard
MolPort-002-462-002
ACN-S003340
EBD39501
KS-00000DQ8
ZINC4262348
ANW-20504
MFCD00006149
AKOS003368474
MCULE-5253581629
RTC-064752
TRA0161273
VP40046
1392-50-3
AJ-49885
AK-50548
BR-50548
CJ-11749
HE000198
HE157772
DB-003654
KB-170386
LS-127612
ST2409967
AM20070410
E0334
FT-0612294
W3048
M-5617
A807505
I14-1184
Q-100149
InChI=1/C6H8N2/c1-2-6-5-7-3-4-8-6/h3-5H,2H2,1H

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
Ethylpyrazine
Abelmoschus esculentus (L.) Moench Pod 3
Abelmoschus moschatus (L.) Medic. Seed 3
Sesamum indicum L. Seed 8
Tamarindus indica Pulp 10

9. Targets

ID Target Name Gene Symbol Organism Protein Crystal Complex Activity Values Reference
Potency (nM) Ki (nM) IC50 (nM) Kd (nM) EC50 (nM) kon (M-1-s-1) koff (s-1) Biological Assay DOI Article PMID PubChem AID

10. Chemical Vendors

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3593851981717 CheMall CorporationSource URLSource DetailBG04138147Source Record URL
3603073841717 CheMall CorporationSource URLSource DetailBG07148672Source Record URL
3603074901717 CheMall CorporationSource URLSource DetailBG07148778Source Record URL
204409999TractusSource URLSource DetailRTC-064752Source Record URL
252271153TractusSource URLSource DetailTRA0161273Source Record URL
355167790MuseChemSource URLSource DetailR040534Source Record URL
255396943OXCHEM CORPORATIONSource URLSource DetailAX8074722Source Record URL
341111732Boc SciencesSource URLSource Detail13925-00-3Source Record URL
160973286Chembase.cnSource URLSource Detail9979Source Record URL
164797450Finetech Industry LimitedSource URLSource DetailFT-0612294Source Record URL
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348738777Chemieliva Pharmaceutical Co., LtdSource URLSource DetailPBCM0256928Source Record URL
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223497103A&J Pharmtech CO., LTD.Source URLSource DetailCJ-11749Source Record URL
255344740BiosynthSource URLSource DetailQ-100149Source Record URL
252053740Bide Pharmatech Ltd.Source URLSource DetailBD74722Source Record URL
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207132033Angene ChemicalSource URLSource DetailAGN-PC-0JKIQZSource Record URL
201501566Debye Scientific Co., LtdSource URLSource DetailDB-003654Source Record URL
354293837Chemenu Inc.Source URLSource DetailCM120371Source Record URL
319489597eNovation ChemicalsSource URLSource DetailK11479Source Record URL
165745555MculeSource URLSource DetailMCULE-5253581629Source Record URL
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