2-(1H-imidazol-1-yl)pyridine-4-carbonitrile

• ChemBase ID: 272139
• Molecular Formular: C9H6N4
• Molecular Mass: 170.17074
• Monoisotopic Mass: 170.05924621
• SMILES: n1(c2nccc(C#N)c2)cncc1
• Canonical SMILES: N#Cc1ccnc(c1)n1cncc1
• InChI: InChI=1S/C9H6N4/c10-6-8-1-2-12-9(5-8)13-4-3-11-7-13/h1-5,7H
• InChIKey: CMVWKPYQUABASZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-1-yl)pyridine-4-carbonitrile
• IUPAC Traditional name: 2-(imidazol-1-yl)pyridine-4-carbonitrile
• Synonyms: 2-(1H-imidazol-1-yl)pyridine-4-carbonitrile; 2-(1H-IMidazol-1-yl)isonicotinonitrile

Database IDs

• CAS Number: 158020-84-9
• MDL Number: MFCD09929166
• PubChem SID: 164328049
• PubChem CID: 19432822

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5268728
• LogD (pH = 7.4): 0.94552046
• Log P: 0.9692916
• Molar Refractivity: 57.8846 cm^3
• Polarizability: 17.67988 Å^3
• Polar Surface Area: 54.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 0.302

Product Information

• Purity: 95%; 98%