6-bromo-2-hydroxyquinoline-4-carboxylic acid

• ChemBase ID: 13044
• Molecular Formular: C10H6BrNO3
• Molecular Mass: 268.06354
• Monoisotopic Mass: 266.95310506
• SMILES: c1(ccc2c(c1)c(cc(n2)O)C(=O)O)Br
• Canonical SMILES: Brc1ccc2c(c1)c(cc(n2)O)C(=O)O
• InChI: InChI=1S/C10H6BrNO3/c11-5-1-2-8-6(3-5)7(10(14)15)4-9(13)12-8/h1-4H,(H,12,13)(H,14,15)
• InChIKey: MSHIVFYFWJGDMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-hydroxyquinoline-4-carboxylic acid
• IUPAC Traditional name: 6-bromo-2-hydroxyquinoline-4-carboxylic acid
• Synonyms: 6-Bromo-2-hydroxyquinoline-4-carboxylic acid; 6-Bromo-2-hydroxyquinoline-4-carboxylic acid 95+%

Database IDs

• CAS Number: 5463-29-6
• MDL Number: MFCD00124914
• PubChem SID: 160976351
• PubChem CID: 228464

CALCULATED PROPERTIES

• Acid pKa: 3.532939
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8881257
• LogD (pH = 7.4): -0.51721835
• Log P: 2.8481283
• Molar Refractivity: 57.1527 cm^3
• Polarizability: 22.72896 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 354 - 356°C; 355-357(dec.)°C
• Hydrophobicity(logP): 1.819

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%