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

• ChemBase ID: 235383
• Molecular Formular: C10H6BrNO3
• Molecular Mass: 268.06354
• Monoisotopic Mass: 266.95310506
• SMILES: c1(c2c([nH]c(=O)c1)c(Br)ccc2)C(=O)O
• Canonical SMILES: OC(=O)c1cc(=O)[nH]c2c1cccc2Br
• InChI: InChI=1S/C10H6BrNO3/c11-7-3-1-2-5-6(10(14)15)4-8(13)12-9(5)7/h1-4H,(H,12,13)(H,14,15)
• InChIKey: DFIDZXVJTIUYHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-2-oxo-1,2-dihydroquinoline-4-carboxylic acid
• IUPAC Traditional name: 8-bromo-2-oxo-1H-quinoline-4-carboxylic acid
• Synonyms: 8-bromo-2-oxo-1,2-dihydroquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD13193412
• PubChem SID: 164291293
• PubChem CID: 62041143

CALCULATED PROPERTIES

• Acid pKa: 2.1645093
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2639542
• LogD (pH = 7.4): -1.6640278
• Log P: 1.8569821
• Molar Refractivity: 58.9012 cm^3
• Polarizability: 21.487322 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.876

Product Information

• Purity: 95%