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

• ChemBase ID: 806513
• Molecular Formular: C4H7N3
• Molecular Mass: 97.11848
• Monoisotopic Mass: 97.06399724
• SMILES: n1(c(ncc1)C)N
• Canonical SMILES: Nn1ccnc1C
• InChI: InChI=1S/C4H7N3/c1-4-6-2-3-7(4)5/h2-3H,5H2,1H3
• InChIKey: OUWCEOVUIOPRKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1H-imidazol-1-amine
• IUPAC Traditional name: 2-methylimidazol-1-amine
• Synonyms: 2-METHYL-1H-IMIDAZOL-1-AMINE

Database IDs

• CAS Number: 115053-22-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7622266
• LogD (pH = 7.4): -1.0343556
• Log P: -0.98775846
• Molar Refractivity: 29.3483 cm^3
• Polarizability: 10.043368 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%