(1H-imidazol-2-yl)methanamine

• ChemBase ID: 310398
• Molecular Formular: C4H7N3
• Molecular Mass: 97.11848
• Monoisotopic Mass: 97.06399724
• SMILES: n1c([nH]cc1)CN
• Canonical SMILES: NCc1ncc[nH]1
• InChI: InChI=1S/C4H7N3/c5-3-4-6-1-2-7-4/h1-2H,3,5H2,(H,6,7)
• InChIKey: CRZDNISJUXVSKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-imidazol-2-yl)methanamine; 1H-imidazol-2-ylmethanamine
• IUPAC Traditional name: 1H-imidazol-2-ylmethanamine
• Synonyms: 1-(1h-imidazol-2-yl)methanamine; (1H-imidazol-2-ylmethyl)amine

Database IDs

• CAS Number: 53332-80-2
• MDL Number: MFCD04114001

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.381472
• LogD (pH = 7.4): -1.754192
• Log P: -0.9462893
• Molar Refractivity: 26.8132 cm^3
• Polarizability: 10.506741 Å^3
• Polar Surface Area: 54.7 Å^2
• Acid pKa: 12.628644
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%