ethyl 7-bromo-4-hydroxyquinoline-3-carboxylate

• ChemBase ID: 67816
• Molecular Formular: C12H10BrNO3
• Molecular Mass: 296.1167
• Monoisotopic Mass: 294.98440519
• SMILES: n1cc(c(c2ccc(cc12)Br)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2c(c1O)ccc(c2)Br
• InChI: InChI=1S/C12H10BrNO3/c1-2-17-12(16)9-6-14-10-5-7(13)3-4-8(10)11(9)15/h3-6H,2H2,1H3,(H,14,15)
• InChIKey: WJFBKTAITAHHAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-bromo-4-hydroxyquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 7-bromo-4-hydroxyquinoline-3-carboxylate
• Synonyms: Ethyl 7-bromo-4-hydroxyquinoline-3-carboxylate

Database IDs

• CAS Number: 179943-57-8
• MDL Number: MFCD00487280
• PubChem SID: 162033551
• PubChem CID: 683685

CALCULATED PROPERTIES

• Acid pKa: 10.421674
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.606355
• LogD (pH = 7.4): 3.6059685
• Log P: 3.6063726
• Molar Refractivity: 66.3569 cm^3
• Polarizability: 26.595705 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 329 - 331°C
• Hydrophobicity(logP): 4.296

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%