2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylic acid

• ChemBase ID: 228865
• Molecular Formular: C17H11F2NO3
• Molecular Mass: 315.2709464
• Monoisotopic Mass: 315.07069966
• SMILES: c1(cc(nc2c1cccc2)c1ccc(OC(F)F)cc1)C(=O)O
• Canonical SMILES: FC(Oc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)O)F
• InChI: InChI=1S/C17H11F2NO3/c18-17(19)23-11-7-5-10(6-8-11)15-9-13(16(21)22)12-3-1-2-4-14(12)20-15/h1-9,17H,(H,21,22)
• InChIKey: ZIFYTSINBLXZFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylic acid
• Synonyms: 2-(4-Difluoromethoxy-phenyl)-quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD01124520
• PubChem SID: 164284775
• PubChem CID: 1548500

CALCULATED PROPERTIES

• Acid pKa: 3.573612
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6580288
• LogD (pH = 7.4): 1.2345537
• Log P: 4.5906463
• Molar Refractivity: 78.4718 cm^3
• Polarizability: 32.113777 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 4.745

Product Information

• Purity: 95%