Hexanoic acid, 1-((1,3,3a,4,7,7a-hexahydro-1,3-dioxo-2H-isoindol-2-yl)methyl)-2-(4-(2-pyridinyl)-1-piperazinyl)ethyl ester, (Z)-2-butenedioate (1:2)
[CAS# 84916-38-1]

Identification

• Name: Hexanoic acid, 1-((1,3,3a,4,7,7a-hexahydro-1,3-dioxo-2H-isoindol-2-yl)methyl)-2-(4-(2-pyridinyl)-1-piperazinyl)ethyl ester, (Z)-2-butenedioate (1:2)
• Synonyms: But-2-Enedioic Acid; [1-[(1,3-Dioxo-3A,4,7,7A-Tetrahydroisoindol-2-Yl)Methyl]-2-[4-(2-Pyridyl)Piperazin-1-Yl]Ethyl] Hexanoate; But-2-Enedioic Acid; Hexanoic Acid [1-[(1,3-Dioxo-3A,4,7,7A-Tetrahydroisoindol-2-Yl)Methyl]-2-[4-(2-Pyridyl)-1-Piperazinyl]Ethyl] Ester; But-2-Enedioic Acid; Hexanoic Acid [1-[(1,3-Diketo-3A,4,7,7A-Tetrahydroisoindol-2-Yl)Methyl]-2-[4-(2-Pyridyl)Piperazin-1-Yl]Ethyl] Ester
• Molecular Formula: C₃₄H₄₄N₄O₁₂
• Molecular Weight: 700.74
• CAS Registry Number: 84916-38-1
• SMILES: C1=CC=CN=C1N4CCN(CC(OC(=O)CCCCC)CN2C(=O)C3C(C2=O)CC=CC3)CC4.O=C(O)\C=C\C(=O)O.O=C(O)\C=C\C(=O)O
• InChI: 1S/C26H36N4O4.2C4H4O4/c1-2-3-4-12-24(31)34-20(19-30-25(32)21-9-5-6-10-22(21)26(30)33)18-28-14-16-29(17-15-28)23-11-7-8-13-27-23;2*5-3(6)1-2-4(7)8/h5-8,11,13,20-22H,2-4,9-10,12,14-19H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
• InChIKey: QWOYVHCWTMASEI-LVEZLNDCSA-N

Properties

• Boiling point: 647.6°C at 760 mmHg (Cal.)
• Flash point: 345.5°C (Cal.)