(4-methyl-1H-imidazol-2-yl)methanamine

• ChemBase ID: 310406
• Molecular Formular: C5H9N3
• Molecular Mass: 111.14506
• Monoisotopic Mass: 111.0796473
• SMILES: n1c([nH]cc1C)CN
• Canonical SMILES: Cc1c[nH]c(n1)CN
• InChI: InChI=1S/C5H9N3/c1-4-3-7-5(2-6)8-4/h3H,2,6H2,1H3,(H,7,8)
• InChIKey: WNGIFGULXSOHIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methyl-1H-imidazol-2-yl)methanamine
• IUPAC Traditional name: (4-methyl-1H-imidazol-2-yl)methanamine
• Synonyms: C-(4-METHYL-1H-IMIDAZOL-2-YL)-METHYLAMINE; 1-(4-methyl-1H-imidazol-2-yl)methanamine

Database IDs

• CAS Number: 518064-28-3
• MDL Number: MFCD12145374

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.322482
• LogD (pH = 7.4): -1.6246268
• Log P: -0.8149192
• Molar Refractivity: 31.4047 cm^3
• Polarizability: 12.27117 Å^3
• Polar Surface Area: 54.7 Å^2
• Acid pKa: 14.020675
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%