ethyl 6-bromo-4-hydroxyquinoline-3-carboxylate

• ChemBase ID: 41632
• Molecular Formular: C12H10BrNO3
• Molecular Mass: 296.1167
• Monoisotopic Mass: 294.98440519
• SMILES: c1(c(c2c(nc1)ccc(c2)Br)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2c(c1O)cc(cc2)Br
• InChI: InChI=1S/C12H10BrNO3/c1-2-17-12(16)9-6-14-10-4-3-7(13)5-8(10)11(9)15/h3-6H,2H2,1H3,(H,14,15)
• InChIKey: IVZIOBTVAJBBAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-bromo-4-hydroxyquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 6-bromo-4-hydroxyquinoline-3-carboxylate
• Synonyms: Ethyl 6-bromo-4-hydroxyquinoline-3-carboxylate; Ethyl 6-bromo-4-hydroxy-3-quinolinecarboxylate

Database IDs

• CAS Number: 122794-99-4
• MDL Number: MFCD00173362
• PubChem SID: 162046395
• PubChem CID: 689824

CALCULATED PROPERTIES

• Acid pKa: 10.346369
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6063588
• LogD (pH = 7.4): 3.6058924
• Log P: 3.6063726
• Molar Refractivity: 66.3569 cm^3
• Polarizability: 26.595343 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 326 - 329 °C; 326-329°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Air Sensitive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%; 98%