1-[4-(1H-1,3-benzodiazol-2-ylmethoxy)phenyl]ethan-1-one

• ChemBase ID: 28153
• Molecular Formular: C16H14N2O2
• Molecular Mass: 266.29456
• Monoisotopic Mass: 266.1055277
• SMILES: n1c([nH]c2c1cccc2)COc1ccc(C(=O)C)cc1
• Canonical SMILES: CC(=O)c1ccc(cc1)OCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H14N2O2/c1-11(19)12-6-8-13(9-7-12)20-10-16-17-14-4-2-3-5-15(14)18-16/h2-9H,10H2,1H3,(H,17,18)
• InChIKey: BBWDXHPXLNPMPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1H-1,3-benzodiazol-2-ylmethoxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(1H-1,3-benzodiazol-2-ylmethoxy)phenyl]ethanone
• Synonyms: 1-[4-(1H-Benzimidazol-2-ylmethoxy)phenyl]ethanone

Database IDs

• MDL Number: MFCD03066300
• PubChem SID: 160991460
• PubChem CID: 2772760

CALCULATED PROPERTIES

• Acid pKa: 11.173838
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3872902
• LogD (pH = 7.4): 2.4560966
• Log P: 2.4571197
• Molar Refractivity: 75.7741 cm^3
• Polarizability: 30.50472 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false