Mergocriptine
[CAS# 81968-16-3]

Identification

• Name: Mergocriptine
• Synonyms: 2-Methyl-Alpha-Ergocryptine; Mergocriptina [Spanish]; Mergocriptine
• Molecular Formula: C₃₃H₄₃N₅O₅
• Molecular Weight: 589.73
• CAS Registry Number: 81968-16-3
• SMILES: [C@@]56(N(C([C@@](NC([C@@H]4C=C3C1=CC=CC2=C1C(=C(C)[NH]2)C[C@H]3N(C4)C)=O)(C(C)C)O5)=O)[C@H](C(=O)N7[C@H]6CCC7)CC(C)C)O
• InChI: 1S/C33H43N5O5/c1-17(2)13-26-30(40)37-12-8-11-27(37)33(42)38(26)31(41)32(43-33,18(3)4)35-29(39)20-14-23-21-9-7-10-24-28(21)22(19(5)34-24)15-25(23)36(6)16-20/h7,9-10,14,17-18,20,25-27,34,42H,8,11-13,15-16H2,1-6H3,(H,35,39)/t20-,25-,26+,27+,32-,33+/m1/s1
• InChIKey: AFFLEALSHYGOOD-NOURLPFCSA-N

Properties

• Density: 1.364g/cm³ (Cal.)
• Boiling point: 865.655°C at 760 mmHg (Cal.)
• Flash point: 477.331°C (Cal.)