6-fluoro-2-(propan-2-yl)quinoline-4-carboxylic acid

• ChemBase ID: 113907
• Molecular Formular: C13H12FNO2
• Molecular Mass: 233.2382832
• Monoisotopic Mass: 233.08520685
• SMILES: c1(c2c(nc(c1)C(C)C)ccc(c2)F)C(=O)O
• Canonical SMILES: Fc1ccc2c(c1)c(cc(n2)C(C)C)C(=O)O
• InChI: InChI=1S/C13H12FNO2/c1-7(2)12-6-10(13(16)17)9-5-8(14)3-4-11(9)15-12/h3-7H,1-2H3,(H,16,17)
• InChIKey: FGNVMVCNKBCCLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-(propan-2-yl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 6-fluoro-2-isopropylquinoline-4-carboxylic acid
• Synonyms: 6-Fluoro-2-isopropylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD04971943
• PubChem SID: 162100148
• PubChem CID: 2050111

CALCULATED PROPERTIES

• Acid pKa: 3.584287
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3837476
• LogD (pH = 7.4): -0.046471648
• Log P: 3.3060777
• Molar Refractivity: 61.2448 cm^3
• Polarizability: 24.371681 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.114

Product Information

• Purity: 95+%