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

• ChemBase ID: 120814
• Molecular Formular: C15H9FN2O2
• Molecular Mass: 268.2425632
• Monoisotopic Mass: 268.06480576
• SMILES: c1(c2c(nc(c1)c1cnccc1)ccc(c2)F)C(=O)O
• Canonical SMILES: Fc1ccc2c(c1)c(cc(n2)c1cccnc1)C(=O)O
• InChI: InChI=1S/C15H9FN2O2/c16-10-3-4-13-11(6-10)12(15(19)20)7-14(18-13)9-2-1-5-17-8-9/h1-8H,(H,19,20)
• InChIKey: NLSLIMNBBWCZJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-(pyridin-3-yl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 6-fluoro-2-(pyridin-3-yl)quinoline-4-carboxylic acid
• Synonyms: 6-fluoro-2-(pyridin-3-yl)quinoline-4-carboxylic acid; 6-fluoro-2-pyridin-3-ylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03944465
• PubChem SID: 162215167
• PubChem CID: 4021030

CALCULATED PROPERTIES

• Acid pKa: 3.4816678
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.91384226
• LogD (pH = 7.4): -0.56372523
• Log P: 1.885179
• Molar Refractivity: 70.0592 cm^3
• Polarizability: 28.974745 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%