6-bromo-2-hydroxyquinoline-3-carboxylic acid

• ChemBase ID: 52809
• Molecular Formular: C10H6BrNO3
• Molecular Mass: 268.06354
• Monoisotopic Mass: 266.95310506
• SMILES: n1c(c(cc2cc(ccc12)Br)C(=O)O)O
• Canonical SMILES: Brc1ccc2c(c1)cc(c(n2)O)C(=O)O
• InChI: InChI=1S/C10H6BrNO3/c11-6-1-2-8-5(3-6)4-7(10(14)15)9(13)12-8/h1-4H,(H,12,13)(H,14,15)
• InChIKey: KCKXWRUKYZZMQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-hydroxyquinoline-3-carboxylic acid
• IUPAC Traditional name: 6-bromo-2-hydroxyquinoline-3-carboxylic acid
• Synonyms: 6-Bromo-2-hydroxy-quinoline-3-carboxylic acid

Database IDs

• CAS Number: 99465-06-2
• MDL Number: MFCD03839897
• PubChem SID: 162057572
• PubChem CID: 20158992

CALCULATED PROPERTIES

• Acid pKa: 3.4804735
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4874715
• LogD (pH = 7.4): 0.116933554
• Log P: 3.4981282
• Molar Refractivity: 57.1527 cm^3
• Polarizability: 22.727606 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%