(3aS,7aR)-2-[4-[4-(1,2-Benzothiazol-3-Yl)Piperazin-1-Yl]Butyl]-3a,4,5,6,7,7a-Hexahydroisoindole-1,3-Dione
[CAS# 150915-41-6]

Identification

• Name: (3aS,7aR)-2-[4-[4-(1,2-Benzothiazol-3-Yl)Piperazin-1-Yl]Butyl]-3a,4,5,6,7,7a-Hexahydroisoindole-1,3-Dione
• Synonyms: (3As,7Ar)-2-[4-[4-(1,2-Benzothiazol-3-Yl)-1-Piperazinyl]Butyl]-3A,4,5,6,7,7A-Hexahydroisoindole-1,3-Dione; (3As,7Ar)-2-[4-[4-(1,2-Benzothiazol-3-Yl)Piperazin-1-Yl]Butyl]-3A,4,5,6,7,7A-Hexahydroisoindole-1,3-Quinone; Ncgc00164567-01
• Molecular Formula: C₂₃H₃₀N₄O₂S
• Molecular Weight: 426.58
• CAS Registry Number: 150915-41-6
• SMILES: [C@@H]45C(N(CCCCN3CCN(C1=NSC2=C1C=CC=C2)CC3)C([C@@H]4CCCC5)=O)=O
• InChI: 1S/C23H30N4O2S/c28-22-17-7-1-2-8-18(17)23(29)27(22)12-6-5-11-25-13-15-26(16-14-25)21-19-9-3-4-10-20(19)30-24-21/h3-4,9-10,17-18H,1-2,5-8,11-16H2/t17-,18+
• InChIKey: FBVFZWUMDDXLLG-HDICACEKSA-N

Properties

• Density: 1.3±0.1g/cm³ (Cal.)
• Boiling point: 585.5±50.0°C at 760 mmHg (Cal.)
• Flash point: 307.9±30.1°C (Cal.)