2-[2-(2-chlorophenyl)-1H-1,3-benzodiazol-1-yl]acetic acid

• ChemBase ID: 251661
• Molecular Formular: C15H11ClN2O2
• Molecular Mass: 286.71304
• Monoisotopic Mass: 286.05090528
• SMILES: c1(n(c2c(n1)cccc2)CC(=O)O)c1c(Cl)cccc1
• Canonical SMILES: OC(=O)Cn1c(nc2c1cccc2)c1ccccc1Cl
• InChI: InChI=1S/C15H11ClN2O2/c16-11-6-2-1-5-10(11)15-17-12-7-3-4-8-13(12)18(15)9-14(19)20/h1-8H,9H2,(H,19,20)
• InChIKey: FYAYOINVINLIPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-chlorophenyl)-1H-1,3-benzodiazol-1-yl]acetic acid
• IUPAC Traditional name: [2-(2-chlorophenyl)-1,3-benzodiazol-1-yl]acetic acid
• Synonyms: [2-(2-chlorophenyl)-1H-benzimidazol-1-yl]acetic acid

Database IDs

• MDL Number: MFCD04035054
• PubChem SID: 164307571
• PubChem CID: 1133608

CALCULATED PROPERTIES

• Acid pKa: 3.951482
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1638064
• LogD (pH = 7.4): 0.53072256
• Log P: 2.6413798
• Molar Refractivity: 85.8562 cm^3
• Polarizability: 30.978249 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 276 - 278°C
• Hydrophobicity(logP): 3.531

Product Information

• Purity: 95%