(2-amino-1H-imidazol-4-yl)methanol

• ChemBase ID: 798981
• Molecular Formular: C4H7N3O
• Molecular Mass: 113.11788
• Monoisotopic Mass: 113.05891186
• SMILES: C(O)c1nc([nH]c1)N
• Canonical SMILES: Nc1nc(c[nH]1)CO
• InChI: InChI=1S/C4H7N3O/c5-4-6-1-3(2-8)7-4/h1,8H,2H2,(H3,5,6,7)
• InChIKey: BSPMWFRGZQDRIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-amino-1H-imidazol-4-yl)methanol; (2-amino-1H-imidazol-5-yl)methanol
• IUPAC Traditional name: (2-amino-1H-imidazol-4-yl)methanol; (2-amino-3H-imidazol-4-yl)methanol
• Synonyms: 2-AMINO-1H-IMIDAZOL-4-YL-METHANOL; (2-AMINO-3H-IMIDAZOL-4-YL)-METHANOL

CALCULATED PROPERTIES

• Acid pKa: 12.890294
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.2091208
• LogD (pH = 7.4): -2.0635805
• Log P: -1.1372488
• Molar Refractivity: 29.8799 cm^3
• Polarizability: 10.790961 Å^3
• Polar Surface Area: 74.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%