6-fluoro-2-methylquinoline-4-carboxylic acid

• ChemBase ID: 14344
• Molecular Formular: C11H8FNO2
• Molecular Mass: 205.1851232
• Monoisotopic Mass: 205.05390672
• SMILES: c1(c2c(nc(c1)C)ccc(c2)F)C(=O)O
• Canonical SMILES: Fc1ccc2c(c1)c(cc(n2)C)C(=O)O
• InChI: InChI=1S/C11H8FNO2/c1-6-4-9(11(14)15)8-5-7(12)2-3-10(8)13-6/h2-5H,1H3,(H,14,15)
• InChIKey: KXMSETXWKPJCQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-methylquinoline-4-carboxylic acid
• IUPAC Traditional name: 6-fluoro-2-methylquinoline-4-carboxylic acid
• Synonyms: 6-fluoro-2-methyl-4-quinolinecarboxylic acid; 6-Fluoro-2-methyl-quinoline-4-carboxylic acid; 6-fluoro-2-methylquinoline-4-carboxylic acid

Database IDs

• CAS Number: 716-03-0
• MDL Number: MFCD02741579
• PubChem SID: 160977651
• PubChem CID: 693106

CALCULATED PROPERTIES

• Acid pKa: 3.5993145
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.14144546
• LogD (pH = 7.4): -1.2895142
• Log P: 1.9242065
• Molar Refractivity: 52.0434 cm^3
• Polarizability: 20.699278 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.857

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%