2-(4-methoxyphenyl)-1H-1,3-benzodiazole

• ChemBase ID: 256538
• Molecular Formular: C14H12N2O
• Molecular Mass: 224.25788
• Monoisotopic Mass: 224.09496301
• SMILES: c1(nc2c([nH]1)cccc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H12N2O/c1-17-11-8-6-10(7-9-11)14-15-12-4-2-3-5-13(12)16-14/h2-9H,1H3,(H,15,16)
• InChIKey: PYRWEZBEXFMUHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 2620-81-7
• MDL Number: MFCD00195122
• PubChem SID: 164312448
• PubChem CID: 345686

CALCULATED PROPERTIES

• Acid pKa: 11.566563
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9553213
• LogD (pH = 7.4): 3.1238923
• Log P: 3.126603
• Molar Refractivity: 76.5333 cm^3
• Polarizability: 27.51281 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.685

Product Information

• Purity: 95%