(2-chloro-1-methyl-1H-imidazol-5-yl)methanamine

• ChemBase ID: 803069
• Molecular Formular: C5H8ClN3
• Molecular Mass: 145.59012
• Monoisotopic Mass: 145.04067495
• SMILES: C(N)c1n(c(nc1)Cl)C
• Canonical SMILES: Cn1c(CN)cnc1Cl
• InChI: InChI=1S/C5H8ClN3/c1-9-4(2-7)3-8-5(9)6/h3H,2,7H2,1H3
• InChIKey: FQTTXEMMHAFVEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-1-methyl-1H-imidazol-5-yl)methanamine
• IUPAC Traditional name: (2-chloro-3-methylimidazol-4-yl)methanamine
• Synonyms: (2-CHLORO-1-METHYL-1H-IMIDAZOL-5-YL)METHANAMINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7606792
• LogD (pH = 7.4): -1.2493982
• Log P: 0.038235746
• Molar Refractivity: 37.2863 cm^3
• Polarizability: 14.251363 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%