ethyl 1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxylate

• ChemBase ID: 165284
• Molecular Formular: C17H18FNO4
• Molecular Mass: 319.3275232
• Monoisotopic Mass: 319.12198628
• SMILES: c1c(cc2c(c1)n(c(=O)c(c2O)C(=O)OCC)CCC1CC1)F
• Canonical SMILES: CCOC(=O)c1c(O)c2cc(F)ccc2n(c1=O)CCC1CC1
• InChI: InChI=1S/C17H18FNO4/c1-2-23-17(22)14-15(20)12-9-11(18)5-6-13(12)19(16(14)21)8-7-10-3-4-10/h5-6,9-10,20H,2-4,7-8H2,1H3
• InChIKey: QONQNYSCVSETRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxoquinoline-3-carboxylate
• Synonyms: Ethyl 1-(2-Cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxo-1,2-dihydro-3-quinolinecarboxylate; 1-(2-Cyclopropylethyl)-6-fluoro-1,2-dihydro-4-hydroxy-2-oxo-3-quinolinecarboxylic Acid Ethyl Ester

Database IDs

• CAS Number: 931399-20-1
• PubChem SID: 162259417
• PubChem CID: 69409602

CALCULATED PROPERTIES

• Acid pKa: 5.0672474
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7533537
• LogD (pH = 7.4): 0.106187604
• Log P: 2.3208342
• Molar Refractivity: 82.7158 cm^3
• Polarizability: 31.266573 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Brown Solid

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - C988850

Intermediate in the synthesis of prolyl hydroxylase inhibitors.