8-chloro-2-(thiophen-2-yl)quinoline-4-carboxylic acid

• ChemBase ID: 25600
• Molecular Formular: C14H8ClNO2S
• Molecular Mass: 289.73682
• Monoisotopic Mass: 288.99642718
• SMILES: n1c2c(c(cc1c1sccc1)C(=O)O)cccc2Cl
• Canonical SMILES: OC(=O)c1cc(nc2c1cccc2Cl)c1cccs1
• InChI: InChI=1S/C14H8ClNO2S/c15-10-4-1-3-8-9(14(17)18)7-11(16-13(8)10)12-5-2-6-19-12/h1-7H,(H,17,18)
• InChIKey: TYTVKEBYCBRQBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-(thiophen-2-yl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 8-chloro-2-(thiophen-2-yl)quinoline-4-carboxylic acid
• Synonyms: 8-chloro-2-(2-thienyl)quinoline-4-carboxylic acid; 8-Chloro-2-thien-2-ylquinoline-4-carboxylic acid

Database IDs

• CAS Number: 52413-56-6
• MDL Number: MFCD03422165
• PubChem SID: 160988907
• PubChem CID: 3789231

CALCULATED PROPERTIES

• Acid pKa: 3.5589244
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2677667
• LogD (pH = 7.4): 0.8458066
• Log P: 4.2027516
• Molar Refractivity: 73.6944 cm^3
• Polarizability: 30.772701 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