ethyl 8-bromo-4-hydroxyquinoline-3-carboxylate

• ChemBase ID: 75682
• Molecular Formular: C12H10BrNO3
• Molecular Mass: 296.1167
• Monoisotopic Mass: 294.98440519
• SMILES: Brc1c2ncc(c(c2ccc1)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2c(c1O)cccc2Br
• InChI: InChI=1S/C12H10BrNO3/c1-2-17-12(16)8-6-14-10-7(11(8)15)4-3-5-9(10)13/h3-6H,2H2,1H3,(H,14,15)
• InChIKey: XDDQBYKFJZYKPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 8-bromo-4-hydroxyquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 8-bromo-4-hydroxyquinoline-3-carboxylate
• Synonyms: Ethyl 8-bromo-4-hydroxyquinoline-3-carboxylate

Database IDs

• CAS Number: 35975-57-6
• MDL Number: MFCD00173380
• PubChem SID: 162040600
• PubChem CID: 676056

CALCULATED PROPERTIES

• Acid pKa: 10.343984
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6063602
• LogD (pH = 7.4): 3.6058898
• Log P: 3.6063726
• Molar Refractivity: 66.3569 cm^3
• Polarizability: 26.603775 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 98%