ethyl 1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylate

• ChemBase ID: 169582
• Molecular Formular: C16H15F2NO4
• Molecular Mass: 323.2914064
• Monoisotopic Mass: 323.09691441
• SMILES: c1(c(c(cc2c1n(cc(c2=O)C(=O)OCC)C1CC1)F)F)OC
• Canonical SMILES: CCOC(=O)c1cn(C2CC2)c2c(c1=O)cc(c(c2OC)F)F
• InChI: InChI=1S/C16H15F2NO4/c1-3-23-16(21)10-7-19(8-4-5-8)13-9(14(10)20)6-11(17)12(18)15(13)22-2/h6-8H,3-5H2,1-2H3
• InChIKey: XPAOPAPDCRLMTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
• Synonyms: 1-Cyclopropyl-6,7-difluoro-1,4-dihydro-8-methoxy-4-oxo-3-quinolinecarboxylic Acid Ethyl Ester

Database IDs

• CAS Number: 112811-71-9
• PubChem SID: 162263714
• PubChem CID: 10758239

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7024379
• LogD (pH = 7.4): 2.7024379
• Log P: 2.7024379
• Molar Refractivity: 78.9527 cm^3
• Polarizability: 29.204977 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Pale Yellow Solid
• Melting Point: 183-185°C

Safety Information

• Storage Condition: -20°C Freezer

Product Information

• Purity: 97%

DETAILS

Toronto Research Chemicals - G250010

Gatifloxacin intermediate.