(1-benzyl-1H-imidazol-5-yl)methanol

• ChemBase ID: 74674
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: n1(c(cnc1)CO)Cc1ccccc1
• Canonical SMILES: OCc1cncn1Cc1ccccc1
• InChI: InChI=1S/C11H12N2O/c14-8-11-6-12-9-13(11)7-10-4-2-1-3-5-10/h1-6,9,14H,7-8H2
• InChIKey: GQZILHANXWXTIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-benzyl-1H-imidazol-5-yl)methanol
• IUPAC Traditional name: (3-benzylimidazol-4-yl)methanol
• Synonyms: 1-Benzyl-5-hydroxymethyl-1H-imidazole

Database IDs

• CAS Number: 80304-50-3
• MDL Number: MFCD02179524
• PubChem SID: 162039593
• PubChem CID: 2773235

CALCULATED PROPERTIES

• Acid pKa: 14.424379
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5157371
• LogD (pH = 7.4): 0.9323392
• Log P: 0.95557636
• Molar Refractivity: 55.2155 cm^3
• Polarizability: 20.952028 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%