alpha-Ergocryptine

Base Information

• Chemical Name: alpha-Ergocryptine
• CAS No.: 511-09-1
• Molecular Formula: C32H41 N5 O5
• Molecular Weight: 575.708
• European Community (EC) Number: 208-121-2
• UNII: 6WFB60157B
• DSSTox Substance ID: DTXSID70893244
• Nikkaji Number: J14.251D
• Wikipedia: Ergocryptine
• Wikidata: Q5385811
• Pharos Ligand ID: 74HGMSNJK7NY
• Metabolomics Workbench ID: 53526
• ChEMBL ID: CHEMBL1403281
• Mol file: 511-09-1.mol

Synonyms:alpha-ergocryptine;ergocryptine;ergocryptine citrate, (5'alpha)-isomer;ergocryptine mesylate;ergocryptine monomethanesulfonate, (5'alpha)-isomer;ergocryptine monomethanesulfonate, (5'alpha,8alpha)-isomer;ergocryptine phosphate, (5'alpha)-isomer;ergocryptine sulfate, (1:1) salt, (5'alpha)-isomer;ergocryptine tartrate, (5'alpha)-isomer;ergocryptine, (5'alpha(S),8alpha)-isomer;ergocryptine, (5'alpha,8alpha)-isomer;ergokryptin

 This product is a nationally controlled contraband, and the Lookchem platform doesn't provide relevant sales information.

Chemical Property of alpha-Ergocryptine

Chemical Property:

• Vapor Pressure: 1.16E-31mmHg at 25°C
• Melting Point: 152-154°C
• Refractive Index: 1.7500 (estimate)
• Boiling Point: 861.7°Cat760mmHg
• PKA: 9.61±0.60(Predicted)
• Flash Point: 475°C
• PSA: 118.21000
• Density: 1.38g/cm³
• LogP: 2.63490
• Storage Temp.: −20°C
• Solubility.: 45% (w/v) aq 2-hydroxypropyl-β-cyclodextrin: 0.3 mg/mL
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 575.31076943
• Heavy Atom Count: 42
• Complexity: 1190

Purity/Quality:

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 62
• Safety Statements: 36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
• Isomeric SMILES: CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
• Uses: α-Ergocryptine is an ergopeptine and one of the ergot alkaloids. An impurity of 2-Bromo α-Ergocryptine Mesylate (B682600). An impurity of 2-Bromo α-Ergocriptine Mesylate (B682600).

Technology Process of alpha-Ergocryptine

There total 2 articles about alpha-Ergocryptine which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

→ α-ergocryptinine (511-09-1,511-10-4,106188-95-8)

Guidance literature:

Aminocyclol-hydrochlorid(16b),d-Lysergsaeurechlorid-hydrochlorid,Methylenchlorid,Py.;-10grad;

DOI:10.1002/hlca.19690520616

Reference yield:

→ α-ergocryptine (511-09-1,511-10-4,106188-95-8)

Guidance literature:

Aminocyclol-hydrochlorid(16b),d-Lysergsaeurechlorid-hydrochlorid,Methylenchlorid,Py.;-10grad;

DOI:10.1002/hlca.19690520616

Reference yield: 95.0%

α-ergocryptine (511-09-1) → Dihydroergocryptine (25447-66-9)

Guidance literature:

With palladium 10% on activated carbon; hydrogen; In methanol; at 35 ℃; for 3h; Inert atmosphere;

DOI:10.1039/c3ra43417f

Downstream raw materials:

2-bromo-α-ergocryptine

piperidin-2-one

Bromocriptine

Bromocriptine

Refernces