5-(4-{[(2-Methyl-2-Propanyl)Oxy]Carbonyl}-1-Piperazinyl)-2-Nitrobenzoic Acid
[CAS# 183622-36-8]

Identification

• Name: 5-(4-{[(2-Methyl-2-Propanyl)Oxy]Carbonyl}-1-Piperazinyl)-2-Nitrobenzoic Acid
• Synonyms: 1-N-Boc-4-(3-Carboxy-4-nitrophenyl)piperazine; 4-(3-Carboxy-4-nitro-phenyl)-piperazine-1-carboxylic acid tert-butyl ester; 5-(4-(tert-Butoxycarbonyl)piperazin-1-yl)-2-nitrobenzoic acid
• Molecular Formula: C₁₆H₂₁N₃O₆
• Molecular Weight: 351.35
• CAS Registry Number: 183622-36-8
• SMILES: [O-][N+](=O)c1ccc(cc1C(=O)O)N2CCN(C(=O)OC(C)(C)C)CC2
• InChI: 1S/C16H21N3O6/c1-16(2,3)25-15(22)18-8-6-17(7-9-18)11-4-5-13(19(23)24)12(10-11)14(20)21/h4-5,10H,6-9H2,1-3H3,(H,20,21)
• InChIKey: UURLRAAZXIBLIQ-UHFFFAOYSA-N

Properties

• Density: 1.329g/cm³ (Cal.)
• Boiling point: 555.622°C at 760 mmHg (Cal.)
• Flash point: 289.83°C (Cal.)
• Refractive index: 1.583 (Cal.)