3,6,7-trichloroquinoline-8-carboxylic acid

• ChemBase ID: 178981
• Molecular Formular: C10H4Cl3NO2
• Molecular Mass: 276.50326
• Monoisotopic Mass: 274.93076141
• SMILES: c1(c(cc2c(c1C(=O)O)ncc(c2)Cl)Cl)Cl
• Canonical SMILES: Clc1cnc2c(c1)cc(c(c2C(=O)O)Cl)Cl
• InChI: InChI=1S/C10H4Cl3NO2/c11-5-1-4-2-6(12)8(13)7(10(15)16)9(4)14-3-5/h1-3H,(H,15,16)
• InChIKey: UKJRXEOBZSZSLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6,7-trichloroquinoline-8-carboxylic acid
• IUPAC Traditional name: 3,6,7-trichloroquinoline-8-carboxylic acid
• Synonyms: 3,6,7-Trichloroquinoline-8-carboxylic Acid; 3,6,7-Trichloro-8-quinolinecarboxylic Acid

Database IDs

• PubChem SID: 164234891
• PubChem CID: 71752716

CALCULATED PROPERTIES

• Acid pKa: 1.9303257
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2809497
• LogD (pH = 7.4): 0.07453312
• Log P: 3.6006174
• Molar Refractivity: 61.6499 cm^3
• Polarizability: 25.043922 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T774290

3,6,7-Trichloro-8-quinolinecarboxylic Acid is an impurity of Quinclorac (Q670300).