6-bromo-4-hydroxyquinoline-3-carboxylic acid

• ChemBase ID: 264627
• Molecular Formular: C10H6BrNO3
• Molecular Mass: 268.06354
• Monoisotopic Mass: 266.95310506
• SMILES: c1(c(c2c(nc1)ccc(c2)Br)O)C(=O)O
• Canonical SMILES: Brc1ccc2c(c1)c(O)c(cn2)C(=O)O
• InChI: InChI=1S/C10H6BrNO3/c11-5-1-2-8-6(3-5)9(13)7(4-12-8)10(14)15/h1-4H,(H,12,13)(H,14,15)
• InChIKey: GIUZUAUCCUFVKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-hydroxyquinoline-3-carboxylic acid
• IUPAC Traditional name: 6-bromo-4-hydroxyquinoline-3-carboxylic acid
• Synonyms: 6-bromo-4-hydroxyquinoline-3-carboxylic acid; 6-Bromo-4-hydroxyquinoline-3-carboxylic acid; 6-溴-4-羟基喹啉-3-甲酸

Database IDs

• CAS Number: 98948-95-9
• MDL Number: MFCD01569278
• PubChem SID: 164320537
• PubChem CID: 693203

CALCULATED PROPERTIES

• Acid pKa: 3.5165322
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8975786
• LogD (pH = 7.4): -0.47604027
• Log P: 2.9036708
• Molar Refractivity: 56.8392 cm^3
• Polarizability: 22.725904 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 274 - 276°C
• Hydrophobicity(logP): 4.051

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%; 96%; 98%