Ethyl 7,8-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate

• Catalog: OFC185011750
• CAS: 185011-75-0
• Category: Fluorinated Esters
• Synonyms: 7,8-Difluoro-4-hydroxyquinoline-3-carboxylic acid ethyl ester
• Purity: 95%
• MDL Number: MFCD12674971

• IUPAC Name: ethyl 7,8-difluoro-4-oxo-1H-quinoline-3-carboxylate
• InChI: InChI=1S/C12H9F2NO3/c1-2-18-12(17)7-5-15-10-6(11(7)16)3-4-8(13)9(10)14/h3-5H,2H2,1H3,(H,15,16)
• InChI Key: BIFIWEDEMMZFND-UHFFFAOYSA-N
• Isomeric SMILES: CCOC(=O)C1=CNC2=C(C1=O)C=CC(=C2F)F

• Molecular Formula: C12H9F2NO3
• Molecular Weight: 253.20
• Molar Refractivity: 60.57
• Storage: Sealed in dry, room temperature

• XLogP3-AA: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 253.05504947 g/mol
• Monoisotopic Mass: 253.05504947 g/mol
• Topological Polar Surface Area: 55.4Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 397
• Bioavailability Score: 0.55
• Egan: 0.0
• Ghose: None
• Lipinski: 0.0
• Muegge: 0.0
• Veber: 0.0
• Consensus LogP: 2.53
• MLogP: 1.79
• SILICOS-IT: 3.63
• WLogP: 2.82
• XLogP3: 2.19
• iLogP: 2.2
• BBB Permeant: Yes
• CYP1A2 Inhibitor: No
• CYP2C19 Inhibitor: No
• CYP2C9 Inhibitor: No
• CYP2D6 Inhibitor: No
• CYP3A4 Inhibitor: No
• GI Absorption: High
• LogKp: -6.29 cm/s
• P-gp Substrate: No
• Fraction Csp3: 0.17