Metheptazine

Base Information

• Chemical Name: Metheptazine
• CAS No.: 469-78-3
• Molecular Formula: C₁₆H₂₃NO₂
• Molecular Weight: 261.364
• UNII: 93X4R66P5A
• DSSTox Substance ID: DTXSID10861967
• Wikipedia: Metheptazine
• Wikidata: Q15409387
• NCI Thesaurus Code: C91046
• ChEMBL ID: CHEMBL2104520
• Mol file: 469-78-3.mol

Synonyms:Metheptazine;469-78-3;Metheptazine [INN];methyl 1,2-dimethyl-4-phenylazepane-4-carboxylate;UNII-93X4R66P5A;93X4R66P5A;Methyl 1,2-dimethyl-4-phenyl-4-azepanylcarboxylat;Hexahydro-1,2-dimethyl-4-phenyl-4-azepinecarboxylic acid methyl ester;SCHEMBL2108005;CHEMBL2104520;DTXSID10861967;Q15409387;1H-Azepine-4-carboxylic acid, hexahydro-1,2-dimethyl-4-phenyl-, methyl ester

Chemical Property of Metheptazine

Chemical Property:

• Vapor Pressure: 8.77E-05mmHg at 25°C
• Boiling Point: 340.1°Cat760mmHg
• Flash Point: 111.2°C
• PSA: 29.54000
• Density: 1.023g/cm³
• LogP: 2.53950
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 261.172878976
• Heavy Atom Count: 19
• Complexity: 312

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CC(CCCN1C)(C2=CC=CC=C2)C(=O)OC

Technology Process of Metheptazine

There total 3 articles about Metheptazine 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:

1,2-dimethyl-4-phenyl-hexahydro-azepine-4-carbonitrile (111586-32-4) → 1,2-dimethyl-4-phenyl-hexahydro-azepine-4-carboxylic acid methyl ester (469-78-3)

Guidance literature:

With sulfuric acid; at 120 ℃; Erwaermen des Reaktionsgemisches mit Methanol;

Reference yield:

4-cyano-1,1,2-trimethyl-4-phenyl-hexahydro-azepinium; chloride → 1,2-dimethyl-4-phenyl-hexahydro-azepine-4-carboxylic acid methyl ester (469-78-3)

Guidance literature:

Multi-step reaction with 2 steps

1: undecanol

2: aqueous H₂SO₄ / 120 °C / Erwaermen des Reaktionsgemisches mit Methanol

With undecyl alcohol; sulfuric acid;

Reference yield:

phenylacetonitrile (140-29-4) → 1,2-dimethyl-4-phenyl-hexahydro-azepine-4-carboxylic acid methyl ester (469-78-3)

Guidance literature:

Multi-step reaction with 3 steps

1: NaNH₂; toluene / Behandeln des Reaktionsprodukts mit NaNH₂ und mit 1-Brom-3-chlor-propan in Toluol und Erwaermen des Reaktionsprodukts in Nitrobenzol auf 100grad

2: undecanol

3: aqueous H₂SO₄ / 120 °C / Erwaermen des Reaktionsgemisches mit Methanol

With undecyl alcohol; sulfuric acid; sodium amide; toluene;

upstream raw materials:

1,2-dimethyl-4-phenyl-hexahydro-azepine-4-carbonitrile

phenylacetonitrile