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

• ChemBase ID: 248094
• Molecular Formular: C6H8ClN3
• Molecular Mass: 157.60082
• Monoisotopic Mass: 157.04067495
• SMILES: n1(c(cnc1)CC#N)C.Cl
• Canonical SMILES: Cn1cncc1CC#N.Cl
• InChI: InChI=1S/C6H7N3.ClH/c1-9-5-8-4-6(9)2-3-7;/h4-5H,2H2,1H3;1H
• InChIKey: ACVJRUOQZWZKAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-imidazol-5-yl)acetonitrile hydrochloride
• IUPAC Traditional name: 2-(3-methylimidazol-4-yl)acetonitrile hydrochloride
• Synonyms: 2-(1-methyl-1H-imidazol-5-yl)acetonitrile hydrochloride

Database IDs

• MDL Number: MFCD22666516
• PubChem SID: 164304004
• PubChem CID: 71758386

CALCULATED PROPERTIES

• Acid pKa: 12.738296
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.7891748
• LogD (pH = 7.4): -0.34135398
• Log P: -0.30584985
• Molar Refractivity: 34.0739 cm^3
• Polarizability: 12.434423 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): -0.591

Product Information

• Purity: 95%