1-Cyclopropyl-6,7-difluoro-8-hydroxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• Catalog: OFC154093728
• CAS: 154093-72-8
• Category: Fluorinated Aromatic Alcohols and Phenols
• Purity: 97%
• MDL Number: MFCD25973506

• IUPAC Name: 1-cyclopropyl-6,7-difluoro-8-hydroxy-4-oxoquinoline-3-carboxylic acid
• InChI: InChI=1S/C13H9F2NO4/c14-8-3-6-10(12(18)9(8)15)16(5-1-2-5)4-7(11(6)17)13(19)20/h3-5,18H,1-2H2,(H,19,20)
• InChI Key: NTWOKQCCNHKEIU-UHFFFAOYSA-N
• Isomeric SMILES: C1CC1N2C=C(C(=O)C3=CC(=C(C(=C32)O)F)F)C(=O)O

• Molecular Formula: C13H9F2NO4
• Molecular Weight: 281.21
• Molar Refractivity: 65.87

• XLogP3-AA: 2.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 281.04996409 g/mol
• Monoisotopic Mass: 281.04996409 g/mol
• Topological Polar Surface Area: 77.8Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 491
• Bioavailability Score: 0.56
• Egan: 0.0
• Ghose: None
• Lipinski: 0.0
• Muegge: 0.0
• Veber: 0.0
• Consensus LogP: 2.05
• MLogP: 1.49
• SILICOS-IT: 2.22
• WLogP: 2.8
• XLogP3: 2.38
• iLogP: 1.36
• BBB Permeant: No
• 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: 0.23

• GHS Pictogram: GHS07
• Hazard Statements: H302-H315-H319-H332-H335
• Precautionary Statements: P261-P280-P305+P351+P338