1-Tert-Butyl-6-Fluoro-7-(3-Methylpiperazin-1-Yl)-4-Oxo-1,8-Naphthyridine-3-Carboxylic Acid
[CAS# 116162-95-9]

Identification

• Name: 1-Tert-Butyl-6-Fluoro-7-(3-Methylpiperazin-1-Yl)-4-Oxo-1,8-Naphthyridine-3-Carboxylic Acid
• Synonyms: 1-Tert-Butyl-6-Fluoro-7-(3-Methyl-1-Piperazinyl)-4-Oxo-1,8-Naphthyridine-3-Carboxylic Acid; 1-Tert-Butyl-6-Fluoro-4-Keto-7-(3-Methylpiperazin-1-Yl)-1,8-Naphthyridine-3-Carboxylic Acid; 1-Tert-Butyl-6-Fluoro-7-(-3-Methyl-Piperazin-1-Yl)-4-Oxo-1,4-Dihydro-(1,8)Naphthyridine-3-Carboxylic Acid
• Molecular Formula: C₁₈H₂₃FN₄O₃
• Molecular Weight: 362.40
• CAS Registry Number: 116162-95-9
• SMILES: C1=C(F)C(=NC2=C1C(=O)C(=CN2C(C)(C)C)C(=O)O)N3CC(NCC3)C
• InChI: 1S/C18H23FN4O3/c1-10-8-22(6-5-20-10)16-13(19)7-11-14(24)12(17(25)26)9-23(15(11)21-16)18(2,3)4/h7,9-10,20H,5-6,8H2,1-4H3,(H,25,26)
• InChIKey: QXNOSGDKQAIMRL-UHFFFAOYSA-N

Properties

• Density: 1.297g/cm³ (Cal.)
• Boiling point: 564.568°C at 760 mmHg (Cal.)
• Flash point: 295.241°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