Product Name

  • Name

    ERGOTAMININE METHANESULFONATE

  • EINECS
  • CAS No. 74137-68-1
  • Density
  • Solubility
  • Melting Point
  • Formula C33H35N5O5•CH4O3S
  • Boiling Point
  • Molecular Weight 677.84
  • Flash Point
  • Transport Information
  • Appearance
  • Safety A poison by intraperitoneal route. When heated to decomposition it emits toxic vapors of NOx and SOx.
  • Risk Codes
  • Molecular Structure Molecular Structure of 74137-68-1 (ERGOTAMININE METHANESULFONATE)
  • Hazard Symbols
  • Synonyms Ergotaman-3,6,18-trione, 12-hydroxy-2-methyl-5-(phenylmethyl)-, (5-alpha,8-alpha)-, monomethanesulfonate (salt);
  • PSA 184.45000
  • LogP 3.22960

Ergotaminine methanesulfonate Chemical Properties

Empirical Formula of Ergotaminine methanesulfonate (CAS NO.74137-68-1): C34H39N5O8S
Molecular Weight: 677.7672 
Flash Point: 506.9 °C
Enthalpy of Vaporization: 139.3 kJ/mol
Boiling Point: 914.5 °C at 760 mmHg
Structure of Ergotaminine methanesulfonate (CAS NO.74137-68-1):
                
Canonical SMILES: CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C.CS(=O)(=O)O
Isomeric SMILES: C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C.CS(=O)(=O)O
InChI: InChI=1S/C33H35N5O5.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/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39);1H3,(H,2,3,4)/t21-,25+,26+,27+,32-,33+;/m1./s1
InChIKey: BTLDVNBXSZELNL-VIOHXRIZSA-N

Ergotaminine methanesulfonate Toxicity Data With Reference

1.    

ipr-mus LD50:>300 mg/kg

     BAXXDU    British UK Patent Application. (U.S. Patent Office, Science Library, 2021 Jefferson Davis Highway, Arlington, VA 22202) #2025960 .

Ergotaminine methanesulfonate Safety Profile

A poison by intraperitoneal route. When heated to decomposition Ergotaminine methanesulfonate (CAS NO.74137-68-1) emits toxic vapors of NOx and SOx.

Ergotaminine methanesulfonate Specification

 Ergotaminine methanesulfonate , its cas register number is 74137-68-1. It also can be called Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'-alpha,8-alpha)-, monomethanesulfonate (salt) .

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