6-bromoquinoline-2,4-dicarboxylic acid

• ChemBase ID: 292886
• Molecular Formular: C11H6BrNO4
• Molecular Mass: 296.07364
• Monoisotopic Mass: 294.94801968
• SMILES: OC(=O)c1nc2c(cc(Br)cc2)c(c1)C(=O)O
• Canonical SMILES: Brc1ccc2c(c1)c(cc(n2)C(=O)O)C(=O)O
• InChI: InChI=1S/C11H6BrNO4/c12-5-1-2-8-6(3-5)7(10(14)15)4-9(13-8)11(16)17/h1-4H,(H,14,15)(H,16,17)
• InChIKey: DEAWSKJTMZXPBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromoquinoline-2,4-dicarboxylic acid
• IUPAC Traditional name: 6-bromoquinoline-2,4-dicarboxylic acid
• Synonyms: 6-Bromoquinoline-2,4-dicarboxylic acid

Database IDs

• CAS Number: 250641-14-6
• PubChem SID: 180678417
• PubChem CID: 919075

CALCULATED PROPERTIES

• Acid pKa: 3.2569265
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.234491
• LogD (pH = 7.4): -4.094605
• Log P: 2.6006691
• Molar Refractivity: 61.7425 cm^3
• Polarizability: 24.541319 Å^3
• Polar Surface Area: 87.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%