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

• ChemBase ID: 268263
• Molecular Formular: C5H8ClN3
• Molecular Mass: 145.59012
• Monoisotopic Mass: 145.04067495
• SMILES: n1(c(cnc1CN)Cl)C
• Canonical SMILES: Cn1c(CN)ncc1Cl
• InChI: InChI=1S/C5H8ClN3/c1-9-4(6)3-8-5(9)2-7/h3H,2,7H2,1H3
• InChIKey: HGXDQNTVESNFNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloro-1-methyl-1H-imidazol-2-yl)methanamine
• IUPAC Traditional name: (5-chloro-1-methylimidazol-2-yl)methanamine
• Synonyms: (5-chloro-1-methyl-1H-imidazol-2-yl)methanamine

Database IDs

• MDL Number: MFCD11102643
• PubChem SID: 164324173
• PubChem CID: 43111947

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.859515
• LogD (pH = 7.4): -1.174144
• Log P: -0.40355793
• Molar Refractivity: 36.5158 cm^3
• Polarizability: 14.205372 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.313

Product Information

• Purity: 95%