7-fluoro-2-methylquinoline-4-carboxylic acid

• ChemBase ID: 256025
• Molecular Formular: C11H8FNO2
• Molecular Mass: 205.1851232
• Monoisotopic Mass: 205.05390672
• SMILES: c12c(c(C(=O)O)cc(n1)C)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)O)C
• InChI: InChI=1S/C11H8FNO2/c1-6-4-9(11(14)15)8-3-2-7(12)5-10(8)13-6/h2-5H,1H3,(H,14,15)
• InChIKey: KPNZFNKTKZNKKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-2-methylquinoline-4-carboxylic acid
• IUPAC Traditional name: 7-fluoro-2-methylquinoline-4-carboxylic acid
• Synonyms: 7-fluoro-2-methylquinoline-4-carboxylic acid

Database IDs

• CAS Number: 915923-73-8
• MDL Number: MFCD08059751
• PubChem SID: 164311935
• PubChem CID: 16228610

CALCULATED PROPERTIES

• Acid pKa: 3.626874
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1379246
• LogD (pH = 7.4): -1.2906053
• Log P: 1.8823245
• Molar Refractivity: 52.0434 cm^3
• Polarizability: 20.699217 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 267 - 269°C
• Hydrophobicity(logP): 2.832

Product Information

• Purity: 95%