1H-imidazol-4-ylmethanamine hydrochloride

• ChemBase ID: 289224
• Molecular Formular: C4H8ClN3
• Molecular Mass: 133.57942
• Monoisotopic Mass: 133.04067495
• SMILES: Cl.NCc1c[nH]cn1
• Canonical SMILES: NCc1c[nH]cn1.Cl
• InChI: InChI=1S/C4H7N3.ClH/c5-1-4-2-6-3-7-4;/h2-3H,1,5H2,(H,6,7);1H
• InChIKey: MPLLIZRHKYQLDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-imidazol-4-ylmethanamine hydrochloride
• IUPAC Traditional name: 1H-imidazol-4-ylmethanamine hydrochloride
• Synonyms: (1H-Imidazol-4-yl)methanamine hydrochloride

Database IDs

• CAS Number: 66247-84-5
• PubChem SID: 180674755
• PubChem CID: 45791344

CALCULATED PROPERTIES

• Acid pKa: 12.914409
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.6495411
• LogD (pH = 7.4): -2.122957
• Log P: -0.9379839
• Molar Refractivity: 26.964 cm^3
• Polarizability: 10.505967 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%