2-(2'-furyl)Pyrazine

  • GreenMolBD CID : 63
  • Molecular Formula : C8H6N2O
  • Molecular Weight : 146.149
  • Exact Molecular Mass : 146.048
  • IUPAC Name : 2-(furan-2-yl)pyrazine
  • InChI : InChI=1S/C8H6N2O/c1-2-8(11-5-1)7-6-9-3-4-10-7/h1-6H
  • InChI Key : XAZULAQXFJZQTJ-UHFFFAOYSA-N
  • Canonical SMILES : C1=COC(=C1)C2=NC=CN=C2
  • Isomeric SMILES : c1cc(oc1)c2cnccn2
  • 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; Furans; Oxacyclic compounds; Azacyclic compounds; Organopnictogen compounds; Organooxygen compounds; Organonitrogen compounds; Hydrocarbon derivatives;

1.4. Molecular Framework

Aromatic heteromonocyclic compounds

1.5. Substituents

Pyrazine; Heteroaromatic compound; Furan; Oxacycle; Azacycle; Organic nitrogen compound; Organic oxygen compound; Organopnictogen compound; Hydrocarbon derivative; Organooxygen compound; Organonitrogen compound; Aromatic heteromonocyclic compound

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
1.7366 38.92 0 3 11 1 11 11 3.9734 193.397 147.872 0.755693

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
24.55928 0.49 -4.999 -9.06342 -0.93414 4.065

4. Compound Reactivity

DLP nRFG nLMR
2 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)
Carcinogen Mutagen Toxic 0.519356 7058.67 0.0271416 Mild Strong Moderate Degradable 0.0430669 7.31346

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'-Furyl)pyrazine
Furylpyrazine
2-(2-Furyl)pyrazine
2-(2-Furanyl)pyrazine
2-(2'-Furyl)pyrazine
AC1LB5RF
2-(furan-2-yl)pyrazine
SCHEMBL5301835
XAZULAQXFJZQTJ-UHFFFAOYSA-N
2-(2′-furyl)Pyrazine
2(2’Furyl)pyrazine

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
2-(2'-furyl)Pyrazine
Abelmoschus esculentus (L.) Moench Pod 3
Abelmoschus moschatus (L.) Medic. Seed 3
Sesamum indicum L. Seed 8

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

SID Source Name Source URL Source Detail Registry ID Source Record URL
343573078Chem-Space.com DatabaseSource URLSource DetailCSC011160495Source Record URL
369082940AmbinterSource URLSource DetailAmb24312793Source Record URL
109780255ABI ChemSource URLSource DetailAC1LB5RFSource Record URL