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

• ChemBase ID: 113466
• Molecular Formular: C15H14N2O
• Molecular Mass: 238.28446
• Monoisotopic Mass: 238.11061308
• SMILES: n1c([nH]c2c1cccc2)COc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C15H14N2O/c1-11-6-8-12(9-7-11)18-10-15-16-13-4-2-3-5-14(13)17-15/h2-9H,10H2,1H3,(H,16,17)
• InChIKey: NSQSYMQZJMZXRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenoxymethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(4-methylphenoxymethyl)-1H-1,3-benzodiazole
• Synonyms: 2-p-Tolyloxymethyl-1H-benzoimidazole

Database IDs

• CAS Number: 3156-25-0
• MDL Number: MFCD02582711
• PubChem SID: 162097993
• PubChem CID: 699923

CALCULATED PROPERTIES

• Acid pKa: 11.1738405
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.343064
• LogD (pH = 7.4): 3.4118705
• Log P: 3.4128938
• Molar Refractivity: 70.4125 cm^3
• Polarizability: 28.572998 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.364

Product Information

• Purity: 95+%