2-[chloro(phenyl)methyl]-5-methyl-1H-1,3-benzodiazole

• ChemBase ID: 265631
• Molecular Formular: C15H13ClN2
• Molecular Mass: 256.73012
• Monoisotopic Mass: 256.07672611
• SMILES: c1(nc2c([nH]1)ccc(c2)C)C(c1ccccc1)Cl
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)C(c1ccccc1)Cl
• InChI: InChI=1S/C15H13ClN2/c1-10-7-8-12-13(9-10)18-15(17-12)14(16)11-5-3-2-4-6-11/h2-9,14H,1H3,(H,17,18)
• InChIKey: WJCJSSOCYHSKSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[chloro(phenyl)methyl]-5-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[chloro(phenyl)methyl]-5-methyl-1H-1,3-benzodiazole
• Synonyms: 2-[chloro(phenyl)methyl]-5-methyl-1H-1,3-benzodiazole

Database IDs

• MDL Number: MFCD12069236
• PubChem SID: 164321541
• PubChem CID: 43379502

CALCULATED PROPERTIES

• Acid pKa: 11.549245
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.170873
• LogD (pH = 7.4): 4.366501
• Log P: 4.3697634
• Molar Refractivity: 73.5615 cm^3
• Polarizability: 29.686216 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.194

Product Information

• Purity: 95%