2-(1-methyl-1H-imidazol-2-yl)ethan-1-amine dihydrochloride

• ChemBase ID: 55649
• Molecular Formular: C6H13Cl2N3
• Molecular Mass: 198.09352
• Monoisotopic Mass: 197.04865279
• SMILES: c1(n(ccn1)C)CCN.Cl.Cl
• Canonical SMILES: NCCc1nccn1C.Cl.Cl
• InChI: InChI=1S/C6H11N3.2ClH/c1-9-5-4-8-6(9)2-3-7;;/h4-5H,2-3,7H2,1H3;2*1H
• InChIKey: AORWLCSFCSKSKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-imidazol-2-yl)ethan-1-amine dihydrochloride
• IUPAC Traditional name: 2-(1-methylimidazol-2-yl)ethanamine dihydrochloride
• Synonyms: [2-(1-Methyl-1H-imidazol-2-yl)ethyl]amine dihydrochloride

Database IDs

• CAS Number: 87786-06-9
• MDL Number: MFCD18071276
• PubChem SID: 162060412
• PubChem CID: 54758997

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.2791142
• LogD (pH = 7.4): -2.743007
• Log P: -0.48560053
• Molar Refractivity: 36.4093 cm^3
• Polarizability: 14.031616 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false