methyl 6-bromo-4-oxo-1,4-dihydroquinoline-8-carboxylate

• ChemBase ID: 45147
• Molecular Formular: C11H8BrNO3
• Molecular Mass: 282.09012
• Monoisotopic Mass: 280.96875512
• SMILES: c1(c2c(c(=O)cc[nH]2)cc(c1)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(Br)cc2c1[nH]ccc2=O
• InChI: InChI=1S/C11H8BrNO3/c1-16-11(15)8-5-6(12)4-7-9(14)2-3-13-10(7)8/h2-5H,1H3,(H,13,14)
• InChIKey: HPOKSZUNOICQEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-bromo-4-oxo-1,4-dihydroquinoline-8-carboxylate
• IUPAC Traditional name: methyl 6-bromo-4-oxo-1H-quinoline-8-carboxylate
• Synonyms: Methyl 6-bromo-4-oxo-1,4-dihydro-8-quinolinecarboxylate

Database IDs

• MDL Number: MFCD12922675
• PubChem SID: 162049910
• PubChem CID: 45588284

CALCULATED PROPERTIES

• Acid pKa: 10.062443
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7221482
• LogD (pH = 7.4): 2.721263
• Log P: 2.7221596
• Molar Refractivity: 64.6668 cm^3
• Polarizability: 23.423952 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222 °C; 220-222°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%