7-Chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• Catalog: OFC86393331-1
• CAS: 86393-33-1
• Category: Fluorinated Ketones
• Purity: 98%
• MDL Number: MFCD00792458

• IUPAC Name: 7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• InChI: InChI=1S/C13H9ClFNO3/c14-9-4-11-7(3-10(9)15)12(17)8(13(18)19)5-16(11)6-1-2-6/h3-6H,1-2H2,(H,18,19)
• InChI Key: ISPVACVJFUIDPD-UHFFFAOYSA-N
• Isomeric SMILES: C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)Cl)F)C(=O)O
• EC Number: 405-050-0
• Reaxys Registry Number: 4515704

• Molecular Formula: C13H9ClFNO3
• Molecular Weight: 281.67
• Molar Refractivity: 68.9
• Appearance: White to light yellow powder to crystal

• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 281.0254990 g/mol
• Monoisotopic Mass: 281.0254990 g/mol
• Topological Polar Surface Area: 57.6Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 463
• Bioavailability Score: 0.56
• Egan: 0.0
• Ghose: None
• Lipinski: 0.0
• Muegge: 0.0
• Veber: 0.0
• Consensus LogP: 2.49
• MLogP: 2.18
• SILICOS-IT: 2.92
• WLogP: 3.18
• XLogP3: 2.36
• iLogP: 1.8
• BBB Permeant: Yes
• CYP1A2 Inhibitor: Yes
• CYP2C19 Inhibitor: No
• CYP2C9 Inhibitor: No
• CYP2D6 Inhibitor: No
• CYP3A4 Inhibitor: No
• GI Absorption: High
• LogKp: -6.34 cm/s
• P-gp Substrate: No
• Fraction Csp3: 0.23

• GHS Pictogram: GHS07
• Hazard Statements: H302-H412
• Precautionary Statements: P273
• HS Number: 2933.49.7000