2-(5-chloro-1-methyl-1H-1,3-benzodiazol-2-yl)-6-methylphenol

• ChemBase ID: 245438
• Molecular Formular: C15H13ClN2O
• Molecular Mass: 272.72952
• Monoisotopic Mass: 272.07164073
• SMILES: c1(nc2c(n1C)ccc(c2)Cl)c1c(c(ccc1)C)O
• Canonical SMILES: Clc1ccc2c(c1)nc(n2C)c1cccc(c1O)C
• InChI: InChI=1S/C15H13ClN2O/c1-9-4-3-5-11(14(9)19)15-17-12-8-10(16)6-7-13(12)18(15)2/h3-8,19H,1-2H3
• InChIKey: IRZCVRUVHYTHPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-1-methyl-1H-1,3-benzodiazol-2-yl)-6-methylphenol
• IUPAC Traditional name: 2-(5-chloro-1-methyl-1,3-benzodiazol-2-yl)-6-methylphenol
• Synonyms: 2-(5-chloro-1-methyl-1H-1,3-benzodiazol-2-yl)-6-methylphenol

Database IDs

• MDL Number: MFCD12720913
• PubChem SID: 164301348
• PubChem CID: 60785202

CALCULATED PROPERTIES

• Acid pKa: 9.48869
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2797017
• LogD (pH = 7.4): 4.317764
• Log P: 4.3218513
• Molar Refractivity: 86.7937 cm^3
• Polarizability: 30.92669 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.098

Product Information

• Purity: 95%