methyl 8-chloro-4-oxo-1,4-dihydroquinoline-7-carboxylate

• ChemBase ID: 292304
• Molecular Formular: C11H8ClNO3
• Molecular Mass: 237.63912
• Monoisotopic Mass: 237.0192708
• SMILES: O=C(c1c(Cl)c2[nH]ccc(=O)c2cc1)OC
• Canonical SMILES: COC(=O)c1ccc2c(c1Cl)[nH]ccc2=O
• InChI: InChI=1S/C11H8ClNO3/c1-16-11(15)7-3-2-6-8(14)4-5-13-10(6)9(7)12/h2-5H,1H3,(H,13,14)
• InChIKey: UERUOGNUVCRUFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 8-chloro-4-oxo-1,4-dihydroquinoline-7-carboxylate
• IUPAC Traditional name: methyl 8-chloro-4-oxo-1H-quinoline-7-carboxylate
• Synonyms: Methyl 8-chloro-4-oxo-1,4-dihydroquinoline-7-carboxylate

Database IDs

• CAS Number: 948573-54-4
• PubChem SID: 180677835
• PubChem CID: 24813935

CALCULATED PROPERTIES

• Acid pKa: 9.565944
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5574162
• LogD (pH = 7.4): 2.5546455
• Log P: 2.5574515
• Molar Refractivity: 61.8488 cm^3
• Polarizability: 22.456131 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%