7-fluoro-2-phenylquinoline-4-carboxylic acid

• ChemBase ID: 262979
• Molecular Formular: C16H10FNO2
• Molecular Mass: 267.2545032
• Monoisotopic Mass: 267.06955679
• SMILES: n1c2c(c(cc1c1ccccc1)C(=O)O)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)O)c1ccccc1
• InChI: InChI=1S/C16H10FNO2/c17-11-6-7-12-13(16(19)20)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9H,(H,19,20)
• InChIKey: MUTUDFZNRULRAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444879
• PubChem SID: 164318889
• PubChem CID: 10468173

CALCULATED PROPERTIES

• Acid pKa: 3.5638785
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.031081
• LogD (pH = 7.4): 0.60794216
• Log P: 3.964261
• Molar Refractivity: 72.2161 cm^3
• Polarizability: 29.882236 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.456

Product Information

• Purity: 95%