6,8-dibromo-2-phenylquinoline-4-carboxylic acid

• ChemBase ID: 231965
• Molecular Formular: C16H9Br2NO2
• Molecular Mass: 407.05616
• Monoisotopic Mass: 404.90000253
• SMILES: n1c2c(c(cc1c1ccccc1)C(=O)O)cc(cc2Br)Br
• Canonical SMILES: Brc1cc(Br)c2c(c1)c(cc(n2)c1ccccc1)C(=O)O
• InChI: InChI=1S/C16H9Br2NO2/c17-10-6-11-12(16(20)21)8-14(9-4-2-1-3-5-9)19-15(11)13(18)7-10/h1-8H,(H,20,21)
• InChIKey: XKEHMDIRAABOTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dibromo-2-phenylquinoline-4-carboxylic acid
• IUPAC Traditional name: 6,8-dibromo-2-phenylquinoline-4-carboxylic acid
• Synonyms: 6,8-Dibromo-2-phenyl-quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD00705115
• PubChem SID: 164287875
• PubChem CID: 1179016

CALCULATED PROPERTIES

• Acid pKa: 3.5523295
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.417682
• LogD (pH = 7.4): 1.9999539
• Log P: 5.359064
• Molar Refractivity: 87.2453 cm^3
• Polarizability: 35.696754 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.051

Product Information

• Purity: 95%