1-Cyclopropyl-6-Fluoro-5-Methyl-7-(3-Methylpiperazin-1-Yl)-4-Oxoquinoline-3-Carboxylic Acid
[CAS# 146863-02-7]

Identification

• Name: 1-Cyclopropyl-6-Fluoro-5-Methyl-7-(3-Methylpiperazin-1-Yl)-4-Oxoquinoline-3-Carboxylic Acid
• Synonyms: 1-Cyclopropyl-6-Fluoro-5-Methyl-7-(3-Methylpiperazin-1-Yl)-4-Oxo-Quinoline-3-Carboxylic Acid; 1-Cyclopropyl-6-Fluoro-5-Methyl-7-(3-Methyl-1-Piperazinyl)-4-Oxo-3-Quinolinecarboxylic Acid; 1-Cyclopropyl-6-Fluoro-4-Keto-5-Methyl-7-(3-Methylpiperazin-1-Yl)Quinoline-3-Carboxylic Acid
• Molecular Formula: C₁₉H₂₂FN₃O₃
• Molecular Weight: 359.40
• CAS Registry Number: 146863-02-7
• SMILES: C2=C(N1CC(NCC1)C)C(=C(C4=C2N(C3CC3)C=C(C(O)=O)C4=O)C)F
• InChI: 1S/C19H22FN3O3/c1-10-8-22(6-5-21-10)15-7-14-16(11(2)17(15)20)18(24)13(19(25)26)9-23(14)12-3-4-12/h7,9-10,12,21H,3-6,8H2,1-2H3,(H,25,26)
• InChIKey: AIJTTZAVMXIJGM-UHFFFAOYSA-N

Properties

• Density: 1.4±0.1g/cm³ (Cal.)
• Boiling point: 610.0±55.0°C at 760 mmHg (Cal.)
• Flash point: 322.7±31.5°C (Cal.)

References

• (1): William Bains, Antranig Basman and Cat White. hERG binding specificity and binding site structure: evidence from a fragment-based evolutionary computing SAR study, Progress in Biophysics and Molecular Biology 2004, 86 (2), 205-233