methyl 6-bromo-4-oxo-1,4-dihydroquinoline-2-carboxylate

• ChemBase ID: 291488
• Molecular Formular: C11H8BrNO3
• Molecular Mass: 282.09012
• Monoisotopic Mass: 280.96875512
• SMILES: O=C(c1[nH]c2c(cc(Br)cc2)c(=O)c1)OC
• Canonical SMILES: COC(=O)c1cc(=O)c2c([nH]1)ccc(c2)Br
• InChI: InChI=1S/C11H8BrNO3/c1-16-11(15)9-5-10(14)7-4-6(12)2-3-8(7)13-9/h2-5H,1H3,(H,13,14)
• InChIKey: DUKAAWDFGPMTJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-bromo-4-oxo-1,4-dihydroquinoline-2-carboxylate
• IUPAC Traditional name: methyl 6-bromo-4-oxo-1H-quinoline-2-carboxylate
• Synonyms: Methyl 6-bromo-4-oxo-1,4-dihydroquinoline-2-carboxylate

Database IDs

• CAS Number: 262586-62-9
• MDL Number: MFCD10001494
• PubChem SID: 180677019
• PubChem CID: 29922229

CALCULATED PROPERTIES

• Acid pKa: 6.793314
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7050765
• LogD (pH = 7.4): 2.1025622
• Log P: 2.7255366
• Molar Refractivity: 64.7159 cm^3
• Polarizability: 23.447887 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%