Ethyl 6,7,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate

• Catalog: OFC79660461
• CAS: 79660-46-1
• Category: Fluorinated Quinolines
• Synonyms: Ethyl 6,7,8-trifluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylate
• Purity: 95%
• MDL Number: MFCD00276021

• IUPAC Name: ethyl 6,7,8-trifluoro-4-oxo-1H-quinoline-3-carboxylate
• InChI: InChI=1S/C12H8F3NO3/c1-2-19-12(18)6-4-16-10-5(11(6)17)3-7(13)8(14)9(10)15/h3-4H,2H2,1H3,(H,16,17)
• InChI Key: ONQDAESGZUODFI-UHFFFAOYSA-N
• Isomeric SMILES: CCOC(=O)C1=CNC2=C(C(=C(C=C2C1=O)F)F)F
• EC Number: 621-582-8

• Molecular Formula: C12H8F3NO3
• Molecular Weight: 271.19
• Molar Refractivity: 60.53
• Storage: Sealed in dry, room temperature

• XLogP3-AA: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 271.04562760 g/mol
• Monoisotopic Mass: 271.04562760 g/mol
• Topological Polar Surface Area: 55.4Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 426
• Bioavailability Score: 0.55
• Egan: 0.0
• Ghose: None
• Lipinski: 0.0
• Muegge: 0.0
• Veber: 0.0
• Consensus LogP: 2.78
• MLogP: 2.19
• SILICOS-IT: 4.07
• WLogP: 3.38
• XLogP3: 2.29
• iLogP: 1.97
• BBB Permeant: Yes
• CYP1A2 Inhibitor: No
• CYP2C19 Inhibitor: No
• CYP2C9 Inhibitor: No
• CYP2D6 Inhibitor: No
• CYP3A4 Inhibitor: No
• GI Absorption: High
• LogKp: -6.33 cm/s
• P-gp Substrate: No
• Fraction Csp3: 0.17

• GHS Pictogram: GHS07
• Hazard Statements: H319
• Precautionary Statements: P305+P351+P338