2-[2-(4-methoxyphenyl)ethyl]-1H-1,3-benzodiazole

• ChemBase ID: 284231
• Molecular Formular: C16H16N2O
• Molecular Mass: 252.31104
• Monoisotopic Mass: 252.12626314
• SMILES: n1c([nH]c2c1cccc2)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H16N2O/c1-19-13-9-6-12(7-10-13)8-11-16-17-14-4-2-3-5-15(14)18-16/h2-7,9-10H,8,11H2,1H3,(H,17,18)
• InChIKey: DZLOMEIRRMNCDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-methoxyphenyl)ethyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[2-(4-methoxyphenyl)ethyl]-1H-1,3-benzodiazole
• Synonyms: 2-[2-(4-methoxyphenyl)ethyl]-1H-1,3-benzodiazole

Database IDs

• MDL Number: MFCD09259451
• PubChem SID: 180669762
• PubChem CID: 12392040

CALCULATED PROPERTIES

• Acid pKa: 12.560943
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8086562
• LogD (pH = 7.4): 3.479059
• Log P: 3.5038059
• Molar Refractivity: 75.1953 cm^3
• Polarizability: 30.337824 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.7

Product Information

• Purity: 95%