6-(1H-imidazol-1-yl)pyridine-3-carbonitrile

• ChemBase ID: 90240
• Molecular Formular: C9H6N4
• Molecular Mass: 170.17074
• Monoisotopic Mass: 170.05924621
• SMILES: n1(c2ccc(cn2)C#N)ccnc1
• Canonical SMILES: N#Cc1ccc(nc1)n1cncc1
• InChI: InChI=1S/C9H6N4/c10-5-8-1-2-9(12-6-8)13-4-3-11-7-13/h1-4,6-7H
• InChIKey: VIQLFEWGPFBJND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1H-imidazol-1-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 6-(imidazol-1-yl)pyridine-3-carbonitrile
• Synonyms: 6-(1H-Imidazol-1-yl)nicotinonitrile

Database IDs

• CAS Number: 923156-23-4
• MDL Number: MFCD08691169
• PubChem SID: 162077077
• PubChem CID: 14031649

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.526807
• LogD (pH = 7.4): 0.9455068
• Log P: 0.9692916
• Molar Refractivity: 57.8846 cm^3
• Polarizability: 17.679668 Å^3
• Polar Surface Area: 54.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.102

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 98%