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

• ChemBase ID: 255795
• Molecular Formular: C15H14N2O
• Molecular Mass: 238.28446
• Monoisotopic Mass: 238.11061308
• SMILES: n1c([nH]c2c1cccc2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C15H14N2O/c1-18-12-8-6-11(7-9-12)10-15-16-13-4-2-3-5-14(13)17-15/h2-9H,10H2,1H3,(H,16,17)
• InChIKey: RRZBJTKIOFNONP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00729264
• PubChem SID: 164311705
• PubChem CID: 763894

CALCULATED PROPERTIES

• Acid pKa: 12.258025
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5623684
• LogD (pH = 7.4): 3.0466807
• Log P: 3.0592372
• Molar Refractivity: 70.5943 cm^3
• Polarizability: 28.569487 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.551

Product Information

• Purity: 95%