(+-)-1,6-Dimethyl-9-oxaergoline ethanedioate (1:1)

Base Information

• Chemical Name: (+-)-1,6-Dimethyl-9-oxaergoline ethanedioate (1:1)
• CAS No.: 80917-59-5
• Molecular Formula: C17H20N2O5
• Molecular Weight: 332.354
• DSSTox Substance ID: DTXSID50230794
• Mol file: 80917-59-5.mol

Synonyms:(+-)-1,6-Dimethyl-9-oxaergoline ethanedioate (1:1);80917-59-5;9-Oxaergoline, 1,6-dimethyl-, (+-), ethanedioate (1:1);(6aRS,10aRS)-4,6,6a,8,9,10a-Hexahydro-4,7-dimethyl-7H-indolo(3,4-gh)(1,4)benzoxazine oxalate;DTXSID50230794;C15H18N2O.C2H2O4;LS-99391;C15-H18-N2-O.C2-H2-O4

Chemical Property of (+-)-1,6-Dimethyl-9-oxaergoline ethanedioate (1:1)

Chemical Property:

• Vapor Pressure: 2.82E-07mmHg at 25°C
• Boiling Point: 420.4°C at 760 mmHg
• Flash Point: 208.1°C
• PSA: 92.00000
• LogP: 1.19960
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 332.13722174
• Heavy Atom Count: 24
• Complexity: 406

Purity/Quality:

(+-)-1,6-DIMETHYL-9-OXAERGOLINE ETHANEDIOATE (1:1) 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1CCOC2C1CC3=CN(C4=CC=CC2=C34)C.C(=O)(C(=O)O)O
• Isomeric SMILES: CN1CCO[C@H]2[C@H]1CC3=CN(C4=CC=CC2=C34)C.C(=O)(C(=O)O)O