(1R)-1-[4-(1H-1,3-benzodiazol-1-yl)phenyl]ethan-1-ol

• ChemBase ID: 263779
• Molecular Formular: C15H14N2O
• Molecular Mass: 238.28446
• Monoisotopic Mass: 238.11061308
• SMILES: n1(cnc2c1cccc2)c1ccc(cc1)[C@H](O)C
• Canonical SMILES: C[C@H](c1ccc(cc1)n1cnc2c1cccc2)O
• InChI: InChI=1S/C15H14N2O/c1-11(18)12-6-8-13(9-7-12)17-10-16-14-4-2-3-5-15(14)17/h2-11,18H,1H3/t11-/m1/s1
• InChIKey: CXJSBDJEFFPWRT-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1-[4-(1H-1,3-benzodiazol-1-yl)phenyl]ethan-1-ol
• IUPAC Traditional name: (1R)-1-[4-(1,3-benzodiazol-1-yl)phenyl]ethanol
• Synonyms: (1R)-1-[4-(1H-1,3-benzodiazol-1-yl)phenyl]ethan-1-ol

Database IDs

• MDL Number: MFCD09863788
• PubChem SID: 164319689
• PubChem CID: 25324445

CALCULATED PROPERTIES

• Acid pKa: 14.880742
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1459396
• LogD (pH = 7.4): 2.3293605
• Log P: 2.3324
• Molar Refractivity: 81.1968 cm^3
• Polarizability: 29.304056 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 2.945

Product Information

• Purity: 95%