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

• ChemBase ID: 113493
• Molecular Formular: C15H14N2O
• Molecular Mass: 238.28446
• Monoisotopic Mass: 238.11061308
• SMILES: n1c([nH]c2c1cccc2)COc1c(C)cccc1
• Canonical SMILES: Cc1ccccc1OCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C15H14N2O/c1-11-6-2-5-9-14(11)18-10-15-16-12-7-3-4-8-13(12)17-15/h2-9H,10H2,1H3,(H,16,17)
• InChIKey: BNZRNEVZOMLBKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylphenoxymethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(2-methylphenoxymethyl)-1H-1,3-benzodiazole
• Synonyms: 2-o-Tolyloxymethyl-1H-benzoimidazole; 2-[(2-methylphenoxy)methyl]-1H-benzimidazole

Database IDs

• CAS Number: 3156-23-8
• MDL Number: MFCD00436644
• PubChem SID: 162098713
• PubChem CID: 709499

CALCULATED PROPERTIES

• Acid pKa: 11.173836
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3430648
• LogD (pH = 7.4): 3.4118705
• Log P: 3.4128938
• Molar Refractivity: 70.4125 cm^3
• Polarizability: 28.574574 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.362
• Hydrophobicity(logP): 3.751

Product Information

• Purity: 95%; 95+%