1-[(4-chlorophenyl)methyl]-5,6-dimethyl-1H-1,3-benzodiazole

• ChemBase ID: 257557
• Molecular Formular: C16H15ClN2
• Molecular Mass: 270.7567
• Monoisotopic Mass: 270.09237617
• SMILES: n1(c2c(nc1)cc(c(c2)C)C)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Cn1cnc2c1cc(C)c(c2)C
• InChI: InChI=1S/C16H15ClN2/c1-11-7-15-16(8-12(11)2)19(10-18-15)9-13-3-5-14(17)6-4-13/h3-8,10H,9H2,1-2H3
• InChIKey: AGMQHEBJQCVRFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]-5,6-dimethyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-[(4-chlorophenyl)methyl]-5,6-dimethyl-1,3-benzodiazole
• Synonyms: 1-(4-chlorobenzyl)-5,6-dimethyl-1H-benzimidazole

Database IDs

• MDL Number: MFCD01304890
• PubChem SID: 164313467
• PubChem CID: 683409

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2465224
• LogD (pH = 7.4): 4.8141527
• Log P: 4.8385406
• Molar Refractivity: 79.365 cm^3
• Polarizability: 31.414196 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 5.01

Product Information

• Purity: 95%