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

• ChemBase ID: 113494
• Molecular Formular: C15H14N2O2
• Molecular Mass: 254.28386
• Monoisotopic Mass: 254.1055277
• SMILES: n1c([nH]c2c1cccc2)COc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C15H14N2O2/c1-18-13-8-4-5-9-14(13)19-10-15-16-11-6-2-3-7-12(11)17-15/h2-9H,10H2,1H3,(H,16,17)
• InChIKey: MWKOUPJMMYDGLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyphenoxymethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(2-methoxyphenoxymethyl)-1H-1,3-benzodiazole
• Synonyms: 2-[(2-Methoxyphenoxy)methyl]-1H-benzimidazole

Database IDs

• MDL Number: MFCD03719921
• PubChem SID: 162098912
• PubChem CID: 752039

CALCULATED PROPERTIES

• Acid pKa: 11.173791
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6719785
• LogD (pH = 7.4): 2.740778
• Log P: 2.741801
• Molar Refractivity: 71.8345 cm^3
• Polarizability: 29.291842 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.77174

Product Information

• Purity: 95+%