[5-(hydroxymethyl)-2-phenyl-1H-imidazol-4-yl]methanol

• ChemBase ID: 798322
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: [nH]1c(nc(c1CO)CO)c1ccccc1
• Canonical SMILES: OCc1[nH]c(nc1CO)c1ccccc1
• InChI: InChI=1S/C11H12N2O2/c14-6-9-10(7-15)13-11(12-9)8-4-2-1-3-5-8/h1-5,14-15H,6-7H2,(H,12,13)
• InChIKey: UUQQGGWZVKUCBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(hydroxymethyl)-2-phenyl-1H-imidazol-4-yl]methanol
• IUPAC Traditional name: [5-(hydroxymethyl)-2-phenyl-1H-imidazol-4-yl]methanol
• Synonyms: 4,5-dihydroxymethyl-2-phenylimidazole

Database IDs

• CAS Number: 61698-32-6

CALCULATED PROPERTIES

• Acid pKa: 10.97546
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.25652602
• LogD (pH = 7.4): 0.3449558
• Log P: 0.34631953
• Molar Refractivity: 67.1015 cm^3
• Polarizability: 22.31732 Å^3
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%