1H-imidazol-4-ylmethanamine

• ChemBase ID: 293819
• Molecular Formular: C4H7N3
• Molecular Mass: 97.11848
• Monoisotopic Mass: 97.06399724
• SMILES: NCc1c[nH]cn1
• Canonical SMILES: NCc1c[nH]cn1
• InChI: InChI=1S/C4H7N3/c5-1-4-2-6-3-7-4/h2-3H,1,5H2,(H,6,7)
• InChIKey: MPCYZPCWSYUWMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-imidazol-4-ylmethanamine; (1H-imidazol-5-yl)methanamine; (1H-imidazol-4-yl)methanamine
• IUPAC Traditional name: 1H-imidazol-4-ylmethanamine; 3H-imidazol-4-ylmethanamine
• Synonyms: (1H-Imidazol-4-yl)methanamine; 1H-IMIDAZOLE-5-METHANAMINE

Database IDs

• CAS Number: 13400-46-9
• PubChem SID: 180679350
• PubChem CID: 12408174

CALCULATED PROPERTIES

• Acid pKa: 12.624248
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.092697
• LogD (pH = 7.4): -2.43874
• Log P: -1.0994546
• Molar Refractivity: 27.3637 cm^3
• Polarizability: 10.505903 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%