5-chloropyrazine-2,3-dicarbonitrile

• ChemBase ID: 274946
• Molecular Formular: C6HClN4
• Molecular Mass: 164.55194
• Monoisotopic Mass: 163.98897373
• SMILES: c1(nc(cnc1C#N)Cl)C#N
• Canonical SMILES: N#Cc1nc(Cl)cnc1C#N
• InChI: InChI=1S/C6HClN4/c7-6-3-10-4(1-8)5(2-9)11-6/h3H
• InChIKey: XMUYZFOAVMMUNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloropyrazine-2,3-dicarbonitrile
• IUPAC Traditional name: 5-chloropyrazine-2,3-dicarbonitrile
• Synonyms: 5-chloropyrazine-2,3-dicarbonitrile

Database IDs

• CAS Number: 72111-57-0
• MDL Number: MFCD10697782
• PubChem SID: 164330856
• PubChem CID: 12907197

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8460159
• LogD (pH = 7.4): 0.8460159
• Log P: 0.8460159
• Molar Refractivity: 38.3095 cm^3
• Polarizability: 14.275076 Å^3
• Polar Surface Area: 73.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.209

Product Information

• Purity: 95%; 98%