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

• ChemBase ID: 289523
• Molecular Formular: C5H10ClN3
• Molecular Mass: 147.606
• Monoisotopic Mass: 147.05632502
• SMILES: NCc1cn(C)cn1.Cl
• Canonical SMILES: Cn1cc(nc1)CN.Cl
• InChI: InChI=1S/C5H9N3.ClH/c1-8-3-5(2-6)7-4-8;/h3-4H,2,6H2,1H3;1H
• InChIKey: IZCXIDUANMMARI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1H-imidazol-4-yl)methanamine hydrochloride
• IUPAC Traditional name: (1-methylimidazol-4-yl)methanamine hydrochloride
• Synonyms: (1-Methyl-1H-imidazol-4-yl)methanamine hydrochloride

Database IDs

• CAS Number: 1394838-42-6
• PubChem SID: 180675054
• PubChem CID: 53350316

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.4277956
• LogD (pH = 7.4): -1.8875661
• Log P: -0.71430784
• Molar Refractivity: 31.8607 cm^3
• Polarizability: 12.265514 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%