7-bromoquinoline-2,3-dicarboxylic acid

• ChemBase ID: 806625
• Molecular Formular: C11H6BrNO4
• Molecular Mass: 296.07364
• Monoisotopic Mass: 294.94801968
• SMILES: c1(cc2c(cc1)cc(c(n2)C(=O)O)C(=O)O)Br
• Canonical SMILES: Brc1ccc2c(c1)nc(c(c2)C(=O)O)C(=O)O
• InChI: InChI=1S/C11H6BrNO4/c12-6-2-1-5-3-7(10(14)15)9(11(16)17)13-8(5)4-6/h1-4H,(H,14,15)(H,16,17)
• InChIKey: VAXBHJZBCSBXTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromoquinoline-2,3-dicarboxylic acid
• IUPAC Traditional name: 7-bromoquinoline-2,3-dicarboxylic acid
• Synonyms: 7-BROMOQUINOLINE-2,3-DICARBOXYLIC ACID

Database IDs

• CAS Number: 892874-38-3

CALCULATED PROPERTIES

• Acid pKa: 3.2472074
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.38285935
• LogD (pH = 7.4): -3.242741
• Log P: 2.6006691
• Molar Refractivity: 61.7425 cm^3
• Polarizability: 24.54089 Å^3
• Polar Surface Area: 87.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%