1-[(2-methoxyphenyl)methyl]-5,6-dimethyl-1H-1,3-benzodiazole

• ChemBase ID: 257602
• Molecular Formular: C17H18N2O
• Molecular Mass: 266.33762
• Monoisotopic Mass: 266.14191321
• SMILES: n1(c2c(nc1)cc(c(c2)C)C)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Cn1cnc2c1cc(C)c(c2)C
• InChI: InChI=1S/C17H18N2O/c1-12-8-15-16(9-13(12)2)19(11-18-15)10-14-6-4-5-7-17(14)20-3/h4-9,11H,10H2,1-3H3
• InChIKey: JWAWUUYFZPYWAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methoxyphenyl)methyl]-5,6-dimethyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-[(2-methoxyphenyl)methyl]-5,6-dimethyl-1,3-benzodiazole
• Synonyms: 1-(2-methoxybenzyl)-5,6-dimethyl-1H-benzimidazole

Database IDs

• MDL Number: MFCD08163114
• PubChem SID: 164313512
• PubChem CID: 16450491

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4851282
• LogD (pH = 7.4): 4.052474
• Log P: 4.0768247
• Molar Refractivity: 81.0234 cm^3
• Polarizability: 32.100067 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 4.216

Product Information

• Purity: 95%