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

• ChemBase ID: 279200
• Molecular Formular: C6H12ClN3
• Molecular Mass: 161.63258
• Monoisotopic Mass: 161.07197508
• SMILES: n1c(c([nH]c1)C)CCN.Cl
• Canonical SMILES: Cc1c(CCN)nc[nH]1.Cl
• InChI: InChI=1S/C6H11N3.ClH/c1-5-6(2-3-7)9-4-8-5;/h4H,2-3,7H2,1H3,(H,8,9);1H
• InChIKey: IRQCBSLSHHBBIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20233622
• PubChem SID: 164335110
• PubChem CID: 12456195

CALCULATED PROPERTIES

• Acid pKa: 14.73809
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.319496
• LogD (pH = 7.4): -2.7013118
• Log P: -0.5014098
• Molar Refractivity: 36.8131 cm^3
• Polarizability: 14.035555 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.749

Product Information

• Purity: 95%