1-methyl-1H-imidazol-5-amine

• ChemBase ID: 796092
• Molecular Formular: C4H7N3
• Molecular Mass: 97.11848
• Monoisotopic Mass: 97.06399724
• SMILES: n1(cncc1N)C
• Canonical SMILES: Cn1cncc1N
• InChI: InChI=1S/C4H7N3/c1-7-3-6-2-4(7)5/h2-3H,5H2,1H3
• InChIKey: JKYQSWDQLDFSSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-imidazol-5-amine
• IUPAC Traditional name: 3-methylimidazol-4-amine
• Synonyms: 1-Methyl-1H-iMidazol-5-aMine

Database IDs

• CAS Number: 66787-75-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2490214
• LogD (pH = 7.4): -1.1095909
• Log P: -0.66118306
• Molar Refractivity: 27.8632 cm^3
• Polarizability: 10.051146 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%