2-(4-{[(2-Methyl-2-propanyl)oxy]carbonyl}-1-piperazinyl)-3-nitrobenzoic acid
[CAS# 904814-87-5]

Identification

• Name: 2-(4-{[(2-Methyl-2-propanyl)oxy]carbonyl}-1-piperazinyl)-3-nitrobenzoic acid
• Synonyms: 2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-3-nitrobenzoic acid; 4-(2-Carboxy-6-nitro-phenyl)-piperazine-1-carboxylic acid tertier-butyl ester
• Molecular Formula: C₁₆H₂₁N₃O₆
• Molecular Weight: 351.35
• CAS Registry Number: 904814-87-5
• SMILES: CC(C)(C)OC(=O)N1CCN(CC1)c2c(cccc2[N+](=O)[O-])C(=O)O
• InChI: 1S/C16H21N3O6/c1-16(2,3)25-15(22)18-9-7-17(8-10-18)13-11(14(20)21)5-4-6-12(13)19(23)24/h4-6H,7-10H2,1-3H3,(H,20,21)
• InChIKey: DBHWLMWTRSFATJ-UHFFFAOYSA-N

Properties

• Density: 1.329g/cm³ (Cal.)
• Boiling point: 511.092°C at 760 mmHg (Cal.)
• Flash point: 262.899°C (Cal.)
• Refractive index: 1.582 (Cal.)