1H-imidazol-2-ylmethanamine hydrochloride

• ChemBase ID: 24544
• Molecular Formular: C4H8ClN3
• Molecular Mass: 133.57942
• Monoisotopic Mass: 133.04067495
• SMILES: c1nc([nH]c1)CN.Cl
• Canonical SMILES: NCc1ncc[nH]1.Cl
• InChI: InChI=1S/C4H7N3.ClH/c5-3-4-6-1-2-7-4;/h1-2H,3,5H2,(H,6,7);1H
• InChIKey: BVKSLJGZOIDXTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-imidazol-2-ylmethanamine hydrochloride; (1H-imidazol-2-yl)methanamine hydrochloride
• IUPAC Traditional name: 1H-imidazol-2-ylmethanamine hydrochloride
• Synonyms: (1H-imidazol-2-ylmethyl)amine hydrochloride; 1H-Imidazol-2-ylmethylamine hydrochloride; 2-AMINOMETHYLIMIDAZOLE HYDROCHLORIDE; (1H-Imidazol-2-yl)methanamine hydrochloride

Database IDs

• CAS Number: 138799-95-8
• MDL Number: MFCD07366514
• PubChem SID: 160987851
• PubChem CID: 2769625

CALCULATED PROPERTIES

• Acid pKa: 12.628644
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.381472
• LogD (pH = 7.4): -1.754192
• Log P: -0.9462893
• Molar Refractivity: 26.8132 cm^3
• Polarizability: 10.506741 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%