(4aR,8aR)-2-[4-[4-(1,2-Benzothiazol-3-Yl)Piperazin-1-Yl]Butyl]-4a,5,6,7,8,8a-Hexahydrophthalazin-1-One
[CAS# 155289-55-7]

Identification

• Name: (4aR,8aR)-2-[4-[4-(1,2-Benzothiazol-3-Yl)Piperazin-1-Yl]Butyl]-4a,5,6,7,8,8a-Hexahydrophthalazin-1-One
• Synonyms: (4Ar,8Ar)-2-[4-[4-(1,2-Benzothiazol-3-Yl)-1-Piperazinyl]Butyl]-4A,5,6,7,8,8A-Hexahydrophthalazin-1-One; 1(2H)-Phthalazinone, 2-(4-(4-(1,2-Benzisothiazol-3-Yl)-1-Piperazinyl)Butyl)-4A,5,6,7,8,8A-Hexahydro-, Trans-(+-)-; 2-(4-(4-(1,2-Benzisothiazol-3-Yl)-1-Piperazinyl)Butyl)-4A,5,6,7,8,8A-Hexahydro-1(2H)-Phthalazinone Trans-(+-)-
• Molecular Formula: C₂₃H₃₁N₅OS
• Molecular Weight: 425.59
• CAS Registry Number: 155289-55-7
• SMILES: [C@@H]15[C@H](C=NN(C1=O)CCCCN4CCN(C2=NSC3=C2C=CC=C3)CC4)CCCC5
• InChI: 1S/C23H31N5OS/c29-23-19-8-2-1-7-18(19)17-24-28(23)12-6-5-11-26-13-15-27(16-14-26)22-20-9-3-4-10-21(20)30-25-22/h3-4,9-10,17-19H,1-2,5-8,11-16H2/t18-,19+/m0/s1
• InChIKey: BBONTYVGVUFBBF-RBUKOAKNSA-N

Properties

• Density: 1.357g/cm³ (Cal.)
• Boiling point: 552.209°C at 760 mmHg (Cal.)
• Flash point: 287.766°C (Cal.)