4-(2-chloro-10,11-dihydro-7-fluorodibenzo(b,f)thiepin-10-yl)-N-hydroxy-1-Piperazinepropanimidamide (Z)-2-butenedioate hydrate (2:4:1)
[CAS# 104821-45-6]

Identification

• Name: 4-(2-chloro-10,11-dihydro-7-fluorodibenzo(b,f)thiepin-10-yl)-N-hydroxy-1-Piperazinepropanimidamide (Z)-2-butenedioate hydrate (2:4:1)
• Synonyms: But-2-Enedioic Acid; 3-[4-(3-Chloro-9-Fluoro-5,6-Dihydrobenzo[B][1]Benzothiepin-6-Yl)-3-Hydroxy-Piperazin-1-Yl]Propanamidine; But-2-Enedioic Acid; 3-[4-(3-Chloro-9-Fluoro-5,6-Dihydrobenzo[B][1]Benzothiepin-6-Yl)-3-Hydroxy-1-Piperazinyl]Propanamidine; But-2-Enedioic Acid; 3-[4-(3-Chloro-9-Fluoro-5,6-Dihydrobenzo[B][1]Benzothiepin-6-Yl)-3-Hydroxy-Piperazin-1-Yl]Propionamidine
• Molecular Formula: C₂₉H₃₂ClFN₄O₉S
• Molecular Weight: 667.10
• CAS Registry Number: 104821-45-6
• SMILES: C4=C3C(N1C(O)CN(CC1)CCC(=N)N)CC2=CC(=CC=C2SC3=CC(=C4)F)Cl.O=C(O)\C=C\C(=O)O.O=C(O)\C=C\C(=O)O
• InChI: 1S/C21H24ClFN4OS.2C4H4O4/c22-14-1-4-18-13(9-14)10-17(16-3-2-15(23)11-19(16)29-18)27-8-7-26(12-21(27)28)6-5-20(24)25;2*5-3(6)1-2-4(7)8/h1-4,9,11,17,21,28H,5-8,10,12H2,(H3,24,25);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
• InChIKey: SXZHGDLENZZNPM-LVEZLNDCSA-N

Properties

• Boiling point: 571.5°C at 760 mmHg (Cal.)
• Flash point: 299.5°C (Cal.)