methyl 5-bromo-8-methyl-4-oxo-1,4-dihydroquinoline-2-carboxylate

• ChemBase ID: 291487
• Molecular Formular: C12H10BrNO3
• Molecular Mass: 296.1167
• Monoisotopic Mass: 294.98440519
• SMILES: O=C(c1[nH]c2c(c(Br)ccc2C)c(=O)c1)OC
• Canonical SMILES: COC(=O)c1cc(=O)c2c([nH]1)c(C)ccc2Br
• InChI: InChI=1S/C12H10BrNO3/c1-6-3-4-7(13)10-9(15)5-8(12(16)17-2)14-11(6)10/h3-5H,1-2H3,(H,14,15)
• InChIKey: WWNYNLAVZQJOAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-8-methyl-4-oxo-1,4-dihydroquinoline-2-carboxylate
• IUPAC Traditional name: methyl 5-bromo-8-methyl-4-oxo-1H-quinoline-2-carboxylate
• Synonyms: Methyl 5-bromo-8-methyl-4-oxo-1,4-dihydroquinoline-2-carboxylate

Database IDs

• CAS Number: 1133116-21-8
• MDL Number: MFCD11855939
• PubChem SID: 180677018
• PubChem CID: 46739174

CALCULATED PROPERTIES

• Acid pKa: 6.601092
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2075536
• LogD (pH = 7.4): 2.494467
• Log P: 3.238958
• Molar Refractivity: 69.7571 cm^3
• Polarizability: 25.189232 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%