Dihydroergotamine Mesylate
[CAS# 6190-39-2]

Identification

• Classification: API >> Circulatory system medication >> Peripheral vasodilator
• Name: Dihydroergotamine Mesylate
• Synonyms: Migranal (Tn); 9,10-Dihydroergotamine Mesylate; Detms
• Molecular Formula: C₃₄H₄₁N₅O₈S
• Molecular Weight: 679.79
• CAS Registry Number: 6190-39-2
• EINECS: 228-235-6
• SMILES: [C@]56(O[C@@](NC(=O)[C@@H]1C[C@H]2[C@H](N(C1)C)CC3=C[NH]C4=CC=CC2=C34)(C(=O)N5[C@H](C(=O)N7[C@H]6CCC7)CC8=CC=CC=C8)C)O.C[S](=O)(=O)O
• InChI: 1S/C33H37N5O5.CH4O3S/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32;1-5(2,3)4/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39);1H3,(H,2,3,4)/t21-,23-,25-,26+,27+,32-,33+;/m1./s1
• InChIKey: ADYPXRFPBQGGAH-UMYZUSPBSA-N

Properties

• Boiling point: 899.5°C at 760 mmHg (Cal.)
• Flash point: 497.8°C (Cal.)
• solubility: Soluble to 100 mM in DMSO

References

• (1): Yuan et al.. Genetic mapping targets of differential chemical phenotypes in Plasmodium falciparum, Nature Chemical Biology, 2009