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

• ChemBase ID: 25310
• Molecular Formular: C14H8ClNO2S
• Molecular Mass: 289.73682
• Monoisotopic Mass: 288.99642718
• SMILES: c1(sc(cc1)Cl)c1nc2c(c(c1)C(=O)O)cccc2
• Canonical SMILES: Clc1ccc(s1)c1nc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C14H8ClNO2S/c15-13-6-5-12(19-13)11-7-9(14(17)18)8-3-1-2-4-10(8)16-11/h1-7H,(H,17,18)
• InChIKey: GNBCDNSGZAPUEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylic acid
• Synonyms: 2-(5-chloro-2-thienyl)quinoline-4-carboxylic acid; 2-(5-Chlorothien-2-yl)quinoline-4-carboxylic acid; 2-(5-Chloro-thiophen-2-yl)-quinoline-4-carboxylic acid

Database IDs

• CAS Number: 329222-93-7
• MDL Number: MFCD01114913
• PubChem SID: 160988617
• PubChem CID: 625773

CALCULATED PROPERTIES

• Acid pKa: 3.5582893
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.433043
• LogD (pH = 7.4): 1.0115583
• Log P: 4.3687477
• Molar Refractivity: 72.8543 cm^3
• Polarizability: 30.806498 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242 - 244°C
• Partition Coefficient: 4.211
• Hydrophobicity(logP): 4.908

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%