1-Tert-Butyl-6-Fluoro-7-(3-Methylpiperazin-1-Yl)-4-Oxoquinoline-3-Carboxylic Acid
[CAS# 116163-02-1]

Identification

• Name: 1-Tert-Butyl-6-Fluoro-7-(3-Methylpiperazin-1-Yl)-4-Oxoquinoline-3-Carboxylic Acid
• Synonyms: 1-Tert-Butyl-6-Fluoro-7-(3-Methylpiperazin-1-Yl)-4-Oxo-Quinoline-3-Carboxylic Acid; 1-Tert-Butyl-6-Fluoro-7-(3-Methyl-1-Piperazinyl)-4-Oxo-3-Quinolinecarboxylic Acid; 1-Tert-Butyl-6-Fluoro-4-Keto-7-(3-Methylpiperazin-1-Yl)Quinoline-3-Carboxylic Acid
• Molecular Formula: C₁₉H₂₄FN₃O₃
• Molecular Weight: 361.42
• CAS Registry Number: 116163-02-1
• SMILES: C2=C(N1CC(NCC1)C)C(=CC3=C2N(C(C)(C)C)C=C(C3=O)C(=O)O)F
• InChI: 1S/C19H24FN3O3/c1-11-9-22(6-5-21-11)16-8-15-12(7-14(16)20)17(24)13(18(25)26)10-23(15)19(2,3)4/h7-8,10-11,21H,5-6,9H2,1-4H3,(H,25,26)
• InChIKey: ZMTUMOZDZAJLFA-UHFFFAOYSA-N

Properties

• Density: 1.263g/cm³ (Cal.)
• Boiling point: 554.242°C at 760 mmHg (Cal.)
• Flash point: 288.996°C (Cal.)

References

• (1): Philip Prathipati, Ngai Ling Ma* and Thomas H. Keller. Global Bayesian Models for the Prioritization of Antitubercular Agents, J. Chem. Inf. Model., 2008, 48 (12), pp 2362–2370