ethyl 6,8-dibromo-2-oxo-1,2-dihydroquinoline-3-carboxylate

• ChemBase ID: 40335
• Molecular Formular: C12H9Br2NO3
• Molecular Mass: 375.01276
• Monoisotopic Mass: 372.89491715
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2Br)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2cc(Br)cc(c2[nH]c1=O)Br
• InChI: InChI=1S/C12H9Br2NO3/c1-2-18-12(17)8-4-6-3-7(13)5-9(14)10(6)15-11(8)16/h3-5H,2H2,1H3,(H,15,16)
• InChIKey: UFQHSUUUNALIBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6,8-dibromo-2-oxo-1,2-dihydroquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 6,8-dibromo-2-oxo-1H-quinoline-3-carboxylate
• Synonyms: Ethyl 6,8-dibromo-2-oxo-1,2-dihydro-3-quinolinecarboxylate; Ethyl 6,8-dibromo-2-oxo-1,2-dihydroquinoline-3-carboxylate

Database IDs

• MDL Number: MFCD04124609
• PubChem SID: 162045098
• PubChem CID: 1473534

CALCULATED PROPERTIES

• Acid pKa: 11.769203
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4579258
• LogD (pH = 7.4): 3.4579084
• Log P: 3.457926
• Molar Refractivity: 76.1168 cm^3
• Polarizability: 28.381008 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 235 °C; 233-235°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%