6-bromo-4-oxo-1,4-dihydroquinoline-2-carboxylic acid

• ChemBase ID: 271062
• Molecular Formular: C10H6BrNO3
• Molecular Mass: 268.06354
• Monoisotopic Mass: 266.95310506
• SMILES: c1([nH]c2c(c(=O)c1)cc(cc2)Br)C(=O)O
• Canonical SMILES: Brc1ccc2c(c1)c(=O)cc([nH]2)C(=O)O
• InChI: InChI=1S/C10H6BrNO3/c11-5-1-2-7-6(3-5)9(13)4-8(12-7)10(14)15/h1-4H,(H,12,13)(H,14,15)
• InChIKey: NYSWHDCWDSWVAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-oxo-1,4-dihydroquinoline-2-carboxylic acid
• IUPAC Traditional name: 6-bromo-4-oxo-1H-quinoline-2-carboxylic acid
• Synonyms: 6-bromo-4-oxo-1,4-dihydroquinoline-2-carboxylic acid

Database IDs

• MDL Number: MFCD09942543
• PubChem SID: 164326972
• PubChem CID: 19735222

CALCULATED PROPERTIES

• Acid pKa: 2.2807307
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6995077
• LogD (pH = 7.4): -1.1702566
• Log P: 2.3463092
• Molar Refractivity: 59.9468 cm^3
• Polarizability: 21.417755 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 297 - 299°C
• Hydrophobicity(logP): 1.058

Product Information

• Purity: 95%