2,9-Dimethyl-2H-Pyrazolo(3,4-c)(2,1)Benzothiazepin-4(9H)-One O-(2-(1-Pyrrolidinyl)Ethyl)Oxime 10,10-Dioxide (Z)-2-Butenedioate (1:1)
[CAS# 181145-48-2]

Identification

• Name: 2,9-Dimethyl-2H-Pyrazolo(3,4-c)(2,1)Benzothiazepin-4(9H)-One O-(2-(1-Pyrrolidinyl)Ethyl)Oxime 10,10-Dioxide (Z)-2-Butenedioate (1:1)
• Molecular Formula: C₂₂H₂₇N₅O₇S
• Molecular Weight: 505.54
• CAS Registry Number: 181145-48-2
• SMILES: C1=C/2C(=N[N]1C)[S](=O)(=O)N(C4=C(C2=N/OCCN3CCCC3)C=CC=C4)C.O=C(O)\C=C\C(=O)O
• InChI: 1S/C18H23N5O3S.C4H4O4/c1-21-13-15-17(20-26-12-11-23-9-5-6-10-23)14-7-3-4-8-16(14)22(2)27(24,25)18(15)19-21;5-3(6)1-2-4(7)8/h3-4,7-8,13H,5-6,9-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b20-17+;2-1+
• InChIKey: FYTCPZPMCRSHDA-ZUTPTFRTSA-N

Properties

• Boiling point: 568.7°C at 760 mmHg (Cal.)
• Flash point: 297.7°C (Cal.)