6-bromoquinoline-2,3-dicarboxylic acid

• ChemBase ID: 806623
• Molecular Formular: C11H6BrNO4
• Molecular Mass: 296.07364
• Monoisotopic Mass: 294.94801968
• SMILES: c1cc2c(cc1Br)cc(c(n2)C(=O)O)C(=O)O
• Canonical SMILES: Brc1ccc2c(c1)cc(c(n2)C(=O)O)C(=O)O
• InChI: InChI=1S/C11H6BrNO4/c12-6-1-2-8-5(3-6)4-7(10(14)15)9(13-8)11(16)17/h1-4H,(H,14,15)(H,16,17)
• InChIKey: YTXUWMKQJKQPDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromoquinoline-2,3-dicarboxylic acid
• IUPAC Traditional name: 6-bromoquinoline-2,3-dicarboxylic acid
• Synonyms: 6-BROMOQUINOLINE-2,3-DICARBOXYLIC ACID

Database IDs

• CAS Number: 92513-49-0

CALCULATED PROPERTIES

• Acid pKa: 3.211016
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3904385
• LogD (pH = 7.4): -3.2424457
• Log P: 2.6006691
• Molar Refractivity: 61.7425 cm^3
• Polarizability: 24.540543 Å^3
• Polar Surface Area: 87.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%