2-(2,3,4-trichlorophenyl)quinoline-4-carboxylic acid

• ChemBase ID: 228835
• Molecular Formular: C16H8Cl3NO2
• Molecular Mass: 352.59922
• Monoisotopic Mass: 350.96206154
• SMILES: c1(c2c(c(c(cc2)Cl)Cl)Cl)nc2c(c(c1)C(=O)O)cccc2
• Canonical SMILES: OC(=O)c1cc(nc2c1cccc2)c1ccc(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C16H8Cl3NO2/c17-11-6-5-9(14(18)15(11)19)13-7-10(16(21)22)8-3-1-2-4-12(8)20-13/h1-7H,(H,21,22)
• InChIKey: SCKITHFBZAOYKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylic acid
• Synonyms: 2-(2,3,4-Trichloro-phenyl)-quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD02709173
• PubChem SID: 164284745
• PubChem CID: 2324362

CALCULATED PROPERTIES

• Acid pKa: 3.5606134
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7001522
• LogD (pH = 7.4): 2.2772405
• Log P: 5.633693
• Molar Refractivity: 86.4141 cm^3
• Polarizability: 35.896008 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.943

Product Information

• Purity: 95%