(1-methyl-1H-imidazol-2-yl)methanamine dihydrochloride

• ChemBase ID: 18508
• Molecular Formular: C5H11Cl2N3
• Molecular Mass: 184.06694
• Monoisotopic Mass: 183.03300273
• SMILES: c1(n(ccn1)C)CN.Cl.Cl
• Canonical SMILES: NCc1nccn1C.Cl.Cl
• InChI: InChI=1S/C5H9N3.2ClH/c1-8-3-2-7-5(8)4-6;;/h2-3H,4,6H2,1H3;2*1H
• InChIKey: VOJQTCGJLJPNJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1H-imidazol-2-yl)methanamine dihydrochloride
• IUPAC Traditional name: (1-methylimidazol-2-yl)methanamine dihydrochloride
• Synonyms: C-(1-Methyl-1H-imidazol-2-yl)-methylamine dihydrochloride

Database IDs

• CAS Number: 749875-32-9
• MDL Number: MFCD09431497
• PubChem SID: 160981815
• PubChem CID: 12147491

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.158486
• LogD (pH = 7.4): -1.5157255
• Log P: -0.7226133
• Molar Refractivity: 31.7099 cm^3
• Polarizability: 12.266291 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false