(4-methyl-1H-imidazol-5-yl)methanamine hydrochloride

• ChemBase ID: 55779
• Molecular Formular: C5H10ClN3
• Molecular Mass: 147.606
• Monoisotopic Mass: 147.05632502
• SMILES: c1(c(nc[nH]1)C)CN.Cl
• Canonical SMILES: Cc1nc[nH]c1CN.Cl
• InChI: InChI=1S/C5H9N3.ClH/c1-4-5(2-6)8-3-7-4;/h3H,2,6H2,1H3,(H,7,8);1H
• InChIKey: SCCMRVHPEOBFBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methyl-1H-imidazol-5-yl)methanamine hydrochloride
• IUPAC Traditional name: (5-methyl-3H-imidazol-4-yl)methanamine hydrochloride
• Synonyms: [(4-Methyl-1H-imidazol-5-yl)methyl]amine hydrochloride

Database IDs

• MDL Number: MFCD19103393
• PubChem SID: 162060542
• PubChem CID: 56773750

CALCULATED PROPERTIES

• Acid pKa: 14.065215
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.1967297
• LogD (pH = 7.4): -2.3926902
• Log P: -0.96808445
• Molar Refractivity: 31.9552 cm^3
• Polarizability: 12.270509 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