8-chloro-2-(5-chlorothiophen-2-yl)quinoline-4-carboxylic acid

• ChemBase ID: 25608
• Molecular Formular: C14H7Cl2NO2S
• Molecular Mass: 324.18188
• Monoisotopic Mass: 322.95745483
• SMILES: n1c2c(c(cc1c1sc(cc1)Cl)C(=O)O)cccc2Cl
• Canonical SMILES: Clc1ccc(s1)c1cc(C(=O)O)c2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C14H7Cl2NO2S/c15-9-3-1-2-7-8(14(18)19)6-10(17-13(7)9)11-4-5-12(16)20-11/h1-6H,(H,18,19)
• InChIKey: IVDUXZMSPIJFDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-(5-chlorothiophen-2-yl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 8-chloro-2-(5-chlorothiophen-2-yl)quinoline-4-carboxylic acid
• Synonyms: 8-Chloro-2-(5-chlorothien-2-yl)quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03422173
• PubChem SID: 160988915
• PubChem CID: 4028579

CALCULATED PROPERTIES

• Acid pKa: 3.5588393
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0377476
• LogD (pH = 7.4): 1.6158268
• Log P: 4.9727926
• Molar Refractivity: 77.6591 cm^3
• Polarizability: 32.7055 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false