2-(4-methyl-1H-imidazol-5-yl)ethan-1-amine dihydrochloride

• ChemBase ID: 52862
• Molecular Formular: C6H13Cl2N3
• Molecular Mass: 198.09352
• Monoisotopic Mass: 197.04865279
• SMILES: c1nc(c([nH]1)CCN)C.Cl.Cl
• Canonical SMILES: NCCc1[nH]cnc1C.Cl.Cl
• InChI: InChI=1S/C6H11N3.2ClH/c1-5-6(2-3-7)9-4-8-5;;/h4H,2-3,7H2,1H3,(H,8,9);2*1H
• InChIKey: BVJIXYJOFWYOBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1H-imidazol-5-yl)ethan-1-amine dihydrochloride
• IUPAC Traditional name: 4-methylhistamine dihydrochloride
• Synonyms: 2-(4-Methyl-1H-imidazol-5-yl)ethanamine dihydrochloride

Database IDs

• CAS Number: 36376-47-3
• MDL Number: MFCD09878232
• PubChem SID: 162057625
• PubChem CID: 215819

CALCULATED PROPERTIES

• Acid pKa: 14.77542
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.842924
• LogD (pH = 7.4): -3.3843887
• Log P: -0.90812474
• Molar Refractivity: 36.8206 cm^3
• Polarizability: 14.035481 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%