2-methyl-1H-imidazol-4-amine

• ChemBase ID: 798393
• Molecular Formular: C4H7N3
• Molecular Mass: 97.11848
• Monoisotopic Mass: 97.06399724
• SMILES: [nH]1c(nc(c1)N)C
• Canonical SMILES: Nc1c[nH]c(n1)C
• InChI: InChI=1S/C4H7N3/c1-3-6-2-4(5)7-3/h2H,5H2,1H3,(H,6,7)
• InChIKey: JPJMLQRVGZBWPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1H-imidazol-4-amine
• IUPAC Traditional name: 2-methyl-1H-imidazol-4-amine
• Synonyms: 2-methyl-1h-imidazol-4-amine

Database IDs

• CAS Number: 88718-92-7

CALCULATED PROPERTIES

• Acid pKa: 17.1642
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7146138
• LogD (pH = 7.4): -0.6263205
• Log P: -0.2566279
• Molar Refractivity: 28.4674 cm^3
• Polarizability: 10.055876 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%