1H-imidazol-4-ylmethanamine dihydrochloride

• ChemBase ID: 24719
• Molecular Formular: C4H9Cl2N3
• Molecular Mass: 170.04036
• Monoisotopic Mass: 169.01735266
• SMILES: n1c(c[nH]c1)CN.Cl.Cl
• Canonical SMILES: NCc1nc[nH]c1.Cl.Cl
• InChI: InChI=1S/C4H7N3.2ClH/c5-1-4-2-6-3-7-4;;/h2-3H,1,5H2,(H,6,7);2*1H
• InChIKey: SHZKSYVHYHSHGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 72631-80-2
• MDL Number: MFCD09056757
• PubChem SID: 160988026
• PubChem CID: 12408175

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

Physical Property

• Melting Point: 242 - 244°C
• Hydrophobicity(logP): -1.077

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%