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

• ChemBase ID: 813132
• Molecular Formular: C4H7N3
• Molecular Mass: 97.11848
• Monoisotopic Mass: 97.06399724
• SMILES: n1(cnc(c1)N)C
• Canonical SMILES: Cn1cc(nc1)N
• InChI: InChI=1S/C4H7N3/c1-7-2-4(5)6-3-7/h2-3H,5H2,1H3
• InChIKey: JABBOSBXQIXTPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-imidazol-4-amine
• IUPAC Traditional name: 1-methylimidazol-4-amine
• Synonyms: 1-METHYL-1H-IMIDAZOL-4-AMINE

Database IDs

• CAS Number: 79578-98-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0715921
• LogD (pH = 7.4): -0.25006193
• Log P: -0.15601656
• Molar Refractivity: 28.9234 cm^3
• Polarizability: 10.052457 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%