7-fluoro-2-(thiophen-2-yl)quinoline-4-carboxylic acid

• ChemBase ID: 279946
• Molecular Formular: C14H8FNO2S
• Molecular Mass: 273.2822232
• Monoisotopic Mass: 273.02597772
• SMILES: n1c2c(c(cc1c1sccc1)C(=O)O)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)O)c1cccs1
• InChI: InChI=1S/C14H8FNO2S/c15-8-3-4-9-10(14(17)18)7-12(16-11(9)6-8)13-2-1-5-19-13/h1-7H,(H,17,18)
• InChIKey: SZSDSQZBVCIIAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-2-(thiophen-2-yl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 7-fluoro-2-(thiophen-2-yl)quinoline-4-carboxylic acid
• Synonyms: 7-fluoro-2-thien-2-ylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD08445107
• PubChem SID: 164335856
• PubChem CID: 16228527

CALCULATED PROPERTIES

• Acid pKa: 3.5579398
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8052337
• LogD (pH = 7.4): 0.3840602
• Log P: 3.741409
• Molar Refractivity: 69.106 cm^3
• Polarizability: 28.534452 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.344

Product Information

• Purity: 95%