Ethoheptazine

Base Information

• Chemical Name: Ethoheptazine
• CAS No.: 77-15-6
• Molecular Formula: C16H23 N O2
• Molecular Weight: 261.364
• European Community (EC) Number: 201-007-3
• UNII: 3A4G3A848U
• DSSTox Substance ID: DTXSID7023017
• Nikkaji Number: J4.194G
• Wikipedia: Ethoheptazine
• Wikidata: Q5404408
• NCI Thesaurus Code: C76840
• Metabolomics Workbench ID: 152062
• ChEMBL ID: CHEMBL170797
• Mol file: 77-15-6.mol

Synonyms:ethoheptazine;ethoheptazine citrate (1:1);ethoheptazine HCl;ethylheptazine;heptacyclazin

Chemical Property of Ethoheptazine

Chemical Property:

• Melting Point: 25°C
• Refractive Index: nD26 1.5210; nD28 1.5220
• Boiling Point: bp1 133-134°; bp0.5 127-129°; bp0.3 128-130°
• PKA: pKa 8.45 (Uncertain)
• Flash Point: 114.4oC
• PSA: 29.54000
• Density: d426 1.038
• LogP: 2.54110
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 261.172878976
• Heavy Atom Count: 19
• Complexity: 299

Purity/Quality:

99%, ^*data from raw suppliers

ETHOHEPTAZINE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1(CCCN(CC1)C)C2=CC=CC=C2
• Therapeutic Function: Analgesic

Technology Process of Ethoheptazine

There total 3 articles about Ethoheptazine 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:

→ ethoheptazine (77-15-6)

Guidance literature:

With hydrogenchloride; Behandeln des Reaktionsprodukts mit Diazoaethan;

DOI:10.1021/ja01112a036

Reference yield:

→ (+)-1-methyl-4-phenyl-hexahydro-azepine-4-carboxylic acid ethyl ester (77-15-6,1149-87-7)

Guidance literature:

With sulfuric acid; Erwaermen der Reaktionsloesung mit Aethanol;

DOI:10.1021/jo01355a014

Reference yield:

→ (-)-1-methyl-4-phenyl-hexahydro-azepine-4-carboxylic acid ethyl ester (77-15-6,1149-87-7)

Guidance literature:

With sulfuric acid; Erwaermen der Reaktionsloesung mit Aethanol;

DOI:10.1021/jo01355a014

Downstream raw materials:

4,4'-bis-ethoxycarbonyl-1,1'-dimethyl-4,4'-diphenyl-dodecahydro-1,1'-butanediyl-bis-azepinium; dibromide

4,4'-bis-ethoxycarbonyl-1,1'-dimethyl-4,4'-diphenyl-dodecahydro-1,1'-pentanediyl-bis-azepinium; dibromide

4,4'-bis-ethoxycarbonyl-1,1'-dimethyl-4,4'-diphenyl-dodecahydro-1,1'-hexanediyl-bis-azepinium; dibromide

4,4'-bis-ethoxycarbonyl-1,1'-dimethyl-4,4'-diphenyl-dodecahydro-1,1'-octanediyl-bis-azepinium; dibromide