7-fluoro-2-(pyridin-3-yl)quinoline-4-carboxylic acid

• ChemBase ID: 279903
• Molecular Formular: C15H9FN2O2
• Molecular Mass: 268.2425632
• Monoisotopic Mass: 268.06480576
• SMILES: n1c2c(c(cc1c1cnccc1)C(=O)O)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)O)c1cccnc1
• InChI: InChI=1S/C15H9FN2O2/c16-10-3-4-11-12(15(19)20)7-13(18-14(11)6-10)9-2-1-5-17-8-9/h1-8H,(H,19,20)
• InChIKey: KOWBJBLZSYJRMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-2-(pyridin-3-yl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 7-fluoro-2-(pyridin-3-yl)quinoline-4-carboxylic acid
• Synonyms: 7-fluoro-2-pyridin-3-ylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD08445051
• PubChem SID: 164335813
• PubChem CID: 16228472

CALCULATED PROPERTIES

• Acid pKa: 3.478336
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.91050225
• LogD (pH = 7.4): -0.5651734
• Log P: 1.8845387
• Molar Refractivity: 70.0592 cm^3
• Polarizability: 28.97468 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.03

Product Information

• Purity: 95%