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

• ChemBase ID: 25458
• Molecular Formular: C14H8ClNO2S
• Molecular Mass: 289.73682
• Monoisotopic Mass: 288.99642718
• SMILES: c1(c2c(nc(c1)c1sccc1)ccc(c2)Cl)C(=O)O
• Canonical SMILES: Clc1ccc2c(c1)c(cc(n2)c1cccs1)C(=O)O
• InChI: InChI=1S/C14H8ClNO2S/c15-8-3-4-11-9(6-8)10(14(17)18)7-12(16-11)13-2-1-5-19-13/h1-7H,(H,17,18)
• InChIKey: YAEBJLYHBXALJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-(thiophen-2-yl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 6-chloro-2-(thiophen-2-yl)quinoline-4-carboxylic acid
• Synonyms: 6-chloro-2-(2-thienyl)quinoline-4-carboxylic acid; 6-Chloro-2-thien-2-ylquinoline-4-carboxylic acid

Database IDs

• CAS Number: 33289-51-9
• MDL Number: MFCD03420096
• PubChem SID: 160988765
• PubChem CID: 625807

CALCULATED PROPERTIES

• Acid pKa: 3.5529382
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2619128
• LogD (pH = 7.4): 0.8438246
• Log P: 4.2027516
• Molar Refractivity: 73.6944 cm^3
• Polarizability: 30.746674 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