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

• ChemBase ID: 292869
• Molecular Formular: C6H12ClN3
• Molecular Mass: 161.63258
• Monoisotopic Mass: 161.07197508
• SMILES: Cl.Cc1ncc(CCN)[nH]1
• Canonical SMILES: Cc1ncc([nH]1)CCN.Cl
• InChI: InChI=1S/C6H11N3.ClH/c1-5-8-4-6(9-5)2-3-7;/h4H,2-3,7H2,1H3,(H,8,9);1H
• InChIKey: MABZVMGPNMEUCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1H-imidazol-5-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(2-methyl-3H-imidazol-4-yl)ethanamine hydrochloride
• Synonyms: 2-(2-Methyl-1H-imidazol-5-yl)ethanamine hydrochloride

Database IDs

• CAS Number: 857818-08-7
• PubChem SID: 180678400
• PubChem CID: 70700960

CALCULATED PROPERTIES

• Acid pKa: 13.951089
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.9587545
• LogD (pH = 7.4): -3.5921445
• Log P: -0.9164302
• Molar Refractivity: 36.6698 cm^3
• Polarizability: 14.034162 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%