2-(5-methyl-1H-imidazol-4-yl)acetonitrile

• ChemBase ID: 51842
• Molecular Formular: C6H7N3
• Molecular Mass: 121.13988
• Monoisotopic Mass: 121.06399724
• SMILES: n1c(c([nH]c1)C)CC#N
• Canonical SMILES: Cc1c(CC#N)nc[nH]1
• InChI: InChI=1S/C6H7N3/c1-5-6(2-3-7)9-4-8-5/h4H,2H2,1H3,(H,8,9)
• InChIKey: RREQMVIEIZZIPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methyl-1H-imidazol-4-yl)acetonitrile
• IUPAC Traditional name: 2-(5-methyl-1H-imidazol-4-yl)acetonitrile
• Synonyms: 2-(5-Methyl-1H-imidazol-4-yl)acetonitrile; (5-methyl-1H-imidazol-4-yl)acetonitrile

Database IDs

• CAS Number: 51667-66-4
• MDL Number: MFCD16710300
• PubChem SID: 162056605
• PubChem CID: 12456209

CALCULATED PROPERTIES

• Acid pKa: 12.211163
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.44659716
• LogD (pH = 7.4): 0.115209684
• Log P: 0.1358846
• Molar Refractivity: 34.0774 cm^3
• Polarizability: 12.43785 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): -0.388

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%