5,8-dibromo-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase ID: 285814
• Molecular Formular: C10H5Br2NO3
• Molecular Mass: 346.9596
• Monoisotopic Mass: 344.86361703
• SMILES: c1(c(=O)c2c([nH]c1)c(ccc2Br)Br)C(=O)O
• Canonical SMILES: OC(=O)c1c[nH]c2c(c1=O)c(Br)ccc2Br
• InChI: InChI=1S/C10H5Br2NO3/c11-5-1-2-6(12)8-7(5)9(14)4(3-13-8)10(15)16/h1-3H,(H,13,14)(H,15,16)
• InChIKey: WKYBCCFNEQGRSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,8-dibromo-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 5,8-dibromo-4-oxo-1H-quinoline-3-carboxylic acid
• Synonyms: 5,8-dibromo-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD14673566
• PubChem SID: 180671345
• PubChem CID: 61470344

CALCULATED PROPERTIES

• Acid pKa: 4.472121
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0246332
• LogD (pH = 7.4): 0.76162225
• Log P: 3.0746782
• Molar Refractivity: 66.3386 cm^3
• Polarizability: 24.531843 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 271 - 273°C
• Hydrophobicity(logP): 2.931

Product Information

• Purity: 95%