2-(4-bromophenyl)-6-fluoro-3-methylquinoline-4-carboxylic acid

• ChemBase ID: 795987
• Molecular Formular: C17H11BrFNO2
• Molecular Mass: 360.1771432
• Monoisotopic Mass: 358.99571882
• SMILES: c1cc2c(cc1F)c(c(c(n2)c1ccc(cc1)Br)C)C(=O)O
• Canonical SMILES: Brc1ccc(cc1)c1nc2ccc(cc2c(c1C)C(=O)O)F
• InChI: InChI=1S/C17H11BrFNO2/c1-9-15(17(21)22)13-8-12(19)6-7-14(13)20-16(9)10-2-4-11(18)5-3-10/h2-8H,1H3,(H,21,22)
• InChIKey: ULORBMCMFOUFEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-6-fluoro-3-methylquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(4-bromophenyl)-6-fluoro-3-methylquinoline-4-carboxylic acid
• Synonyms: 2-(4-bromophenyl)-6-fluoro-3-methylquinoline-4-carboxylic acid

Database IDs

• CAS Number: 130507-37-8

CALCULATED PROPERTIES

• Acid pKa: 3.3834834
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.138262
• LogD (pH = 7.4): 1.8381801
• Log P: 5.246435
• Molar Refractivity: 84.8801 cm^3
• Polarizability: 34.332355 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%