N'-((8alpha)-1,6-Dimethylergolin-8-yl)-N,N-dimethylsulfamide monohydrochloride
[CAS# 72786-12-0]

Identification

• Name: N'-((8alpha)-1,6-Dimethylergolin-8-yl)-N,N-dimethylsulfamide monohydrochloride
• Synonyms: Mesulergine Hydrochloride; N'-((8-Alpha)-1,6-Dimethylergolin-8-Yl)-N,N-Dimethylsulfamide Monohydrochloride; N-(1,6-Dimethylergolin-8-Alpha-Yl)-N,N-Dimethylsulfamide Hydrochloride
• Molecular Formula: C₁₈H₂₇ClN₄O₂S
• Molecular Weight: 398.95
• CAS Registry Number: 72786-12-0
• SMILES: [C@@H]12[C@H](N(C[C@@H](N[S](=O)(=O)N(C)C)C1)C)CC3=C[N](C4=CC=CC2=C34)C.[H+].[Cl-]
• InChI: 1S/C18H26N4O2S.ClH/c1-20(2)25(23,24)19-13-9-15-14-6-5-7-16-18(14)12(10-21(16)3)8-17(15)22(4)11-13;/h5-7,10,13,15,17,19H,8-9,11H2,1-4H3;1H/t13-,15+,17+;/m0./s1
• InChIKey: HANSYUJEPWNHIM-IVMONYBCSA-N

Properties

• Boiling point: 545.7°C at 760 mmHg (Cal.)
• Flash point: 283.8°C (Cal.)
• solubility: Soluble to 100 mM in DMSO and to 5 mM in water