6-bromo-2-(3-bromophenyl)quinoline-4-carboxylic acid

• ChemBase ID: 25326
• Molecular Formular: C16H9Br2NO2
• Molecular Mass: 407.05616
• Monoisotopic Mass: 404.90000253
• SMILES: c1(c2c(nc(c1)c1cc(Br)ccc1)ccc(c2)Br)C(=O)O
• Canonical SMILES: Brc1cccc(c1)c1nc2ccc(cc2c(c1)C(=O)O)Br
• InChI: InChI=1S/C16H9Br2NO2/c17-10-3-1-2-9(6-10)15-8-13(16(20)21)12-7-11(18)4-5-14(12)19-15/h1-8H,(H,20,21)
• InChIKey: WAFMZMLZEJHETP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-(3-bromophenyl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 6-bromo-2-(3-bromophenyl)quinoline-4-carboxylic acid
• Synonyms: 6-Bromo-2-(3-bromophenyl)quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD01922754
• PubChem SID: 160988633
• PubChem CID: 1011512

CALCULATED PROPERTIES

• Acid pKa: 3.5560753
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4211764
• LogD (pH = 7.4): 2.0011344
• Log P: 5.359064
• Molar Refractivity: 87.2453 cm^3
• Polarizability: 35.68822 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false