[5-(hydroxymethyl)-1H-imidazol-4-yl]methanol

• ChemBase ID: 798589
• Molecular Formular: C5H8N2O2
• Molecular Mass: 128.12922
• Monoisotopic Mass: 128.05857751
• SMILES: [nH]1cnc(c1CO)CO
• Canonical SMILES: OCc1[nH]cnc1CO
• InChI: InChI=1S/C5H8N2O2/c8-1-4-5(2-9)7-3-6-4/h3,8-9H,1-2H2,(H,6,7)
• InChIKey: AGJXDKGTTMVHOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(hydroxymethyl)-1H-imidazol-4-yl]methanol
• IUPAC Traditional name: [5-(hydroxymethyl)-1H-imidazol-4-yl]methanol
• Synonyms: 1h-imidazole-4,5-dimethanol

Database IDs

• CAS Number: 33457-48-6

CALCULATED PROPERTIES

• Acid pKa: 11.667426
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.9577724
• LogD (pH = 7.4): -1.6838363
• Log P: -1.6784507
• Molar Refractivity: 31.9999 cm^3
• Polarizability: 12.123771 Å^3
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%