2-(2-methyl-1H-imidazol-4-yl)ethan-1-amine dihydrochloride

• ChemBase ID: 292870
• Molecular Formular: C6H13Cl2N3
• Molecular Mass: 198.09352
• Monoisotopic Mass: 197.04865279
• SMILES: Cl.Cl.Cc1nc(CCN)c[nH]1
• Canonical SMILES: NCCc1nc([nH]c1)C.Cl.Cl
• InChI: InChI=1S/C6H11N3.2ClH/c1-5-8-4-6(9-5)2-3-7;;/h4H,2-3,7H2,1H3,(H,8,9);2*1H
• InChIKey: WRDVZXSESSWYMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1H-imidazol-4-yl)ethan-1-amine dihydrochloride
• IUPAC Traditional name: 2-(2-methyl-1H-imidazol-4-yl)ethanamine dihydrochloride
• Synonyms: 2-(2-Methyl-1H-imidazol-4-yl)ethanamine dihydrochloride

Database IDs

• CAS Number: 36376-45-1
• PubChem SID: 180678401
• PubChem CID: 18536161

CALCULATED PROPERTIES

• Acid pKa: 14.980352
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.6735244
• LogD (pH = 7.4): -2.8013625
• Log P: -0.5779064
• Molar Refractivity: 36.1041 cm^3
• Polarizability: 14.036109 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%