ethyl 7-fluoro-6-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylate

• ChemBase ID: 169180
• Molecular Formular: C13H12FNO4
• Molecular Mass: 265.2370832
• Monoisotopic Mass: 265.07503609
• SMILES: Fc1c(cc2c(c1)[nH]cc(c2=O)C(=O)OCC)OC
• Canonical SMILES: CCOC(=O)c1c[nH]c2c(c1=O)cc(c(c2)F)OC
• InChI: InChI=1S/C13H12FNO4/c1-3-19-13(17)8-6-15-10-5-9(14)11(18-2)4-7(10)12(8)16/h4-6H,3H2,1-2H3,(H,15,16)
• InChIKey: FUJNUQDCBRIKRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-fluoro-6-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 7-fluoro-6-methoxy-4-oxo-1H-quinoline-3-carboxylate
• Synonyms: Ethyl 7-Fluoro-6-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxylate; 7-Fluoro-1,4-dihydro-6-methoxy-4-oxo-3-quinolinecarboxylic Acid Ethyl Ester

Database IDs

• CAS Number: 622369-35-1
• PubChem SID: 162263312
• PubChem CID: 12150699

CALCULATED PROPERTIES

• Acid pKa: 5.7178917
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0655391
• LogD (pH = 7.4): 1.0982085
• Log P: 2.258239
• Molar Refractivity: 67.2903 cm^3
• Polarizability: 24.662703 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetic Acid; Dimethyl Formamide; Dimethyl Sulfoxide
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - F595250

Quinolinecarboxamide compounds as modulators of ATP-binding cassette transporters.