(1S)-1-[4-(1H-imidazol-1-yl)phenyl]ethan-1-ol

• ChemBase ID: 280620
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: n1(cncc1)c1ccc(cc1)[C@@H](O)C
• Canonical SMILES: C[C@@H](c1ccc(cc1)n1cncc1)O
• InChI: InChI=1S/C11H12N2O/c1-9(14)10-2-4-11(5-3-10)13-7-6-12-8-13/h2-9,14H,1H3/t9-/m0/s1
• InChIKey: ZILVMLWWVGDAHG-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-[4-(1H-imidazol-1-yl)phenyl]ethan-1-ol
• IUPAC Traditional name: (1S)-1-[4-(imidazol-1-yl)phenyl]ethanol
• Synonyms: (1S)-1-[4-(1H-imidazol-1-yl)phenyl]ethanol

Database IDs

• MDL Number: MFCD09863685
• PubChem SID: 180666151
• PubChem CID: 1482421

CALCULATED PROPERTIES

• Acid pKa: 14.885042
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.19766349
• LogD (pH = 7.4): 0.8007237
• Log P: 0.8387
• Molar Refractivity: 65.2411 cm^3
• Polarizability: 21.719614 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.351

Product Information

• Purity: 95%