Metethoheptazine

Base Information

• Chemical Name: Metethoheptazine
• CAS No.: 509-84-2
• Molecular Formula: C₁₇H₂₅NO₂
• Molecular Weight: 275.391
• Hs Code.: 2933990090
• UNII: S36J5ZY2TH
• DSSTox Substance ID: DTXSID30862077
• Wikipedia: Metethoheptazine
• Wikidata: Q15409390
• NCI Thesaurus Code: C91044
• ChEMBL ID: CHEMBL2105258
• Mol file: 509-84-2.mol

Synonyms:Metethoheptazine;509-84-2;ethyl 1,3-dimethyl-4-phenylazepane-4-carboxylate;Metethoheptazine [INN];Metethoheptazinum;UNII-S36J5ZY2TH;S36J5ZY2TH;Wy 535;Wy-535;Ethyl 1,3-dimethyl-4-phenyl-4-azepanylcarboxylat;1,3-Dimethyl-4-carbethoxy-4-phenylhexamethylenimin;Hexahydro-1,3-dimethyl-4-phenyl-azepinecarboxylic acid ethyl ester;SCHEMBL2107884;CHEMBL2105258;DTXSID30862077;FT-0753845;ethyl1,3-dimethyl-4-phenylazepane-4-carboxylate;Ethyl3-(benzo[b]thiophen-2-yl)-3-oxo-propanoate;Q-103577;Q15409390;1H-Azepine-4-carboxylic acid, hexahydro-1,3-dimethyl-4-phenyl-, ethyl ester

Chemical Property of Metethoheptazine

Chemical Property:

• Vapor Pressure: 3.07E-05mmHg at 25°C
• Boiling Point: 355.7°Cat760mmHg
• Flash Point: 112.8°C
• PSA: 29.54000
• Density: 1.012g/cm³
• LogP: 2.78710
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 275.188529040
• Heavy Atom Count: 20
• Complexity: 325

Purity/Quality:

98%Min ^*data from raw suppliers

METETHOHEPTAZINE 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(CC1C)C)C2=CC=CC=C2

Technology Process of Metethoheptazine

There total 3 articles about Metethoheptazine 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:

1,3-dimethyl-4-phenyl-hexahydro-azepine-4-carbonitrile (412033-15-9) → 1,3-dimethyl-4-phenyl-hexahydro-azepine-4-carboxylic acid ethyl ester (509-84-2)

Guidance literature:

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

Reference yield:

phenylacetonitrile (140-29-4) → 1,3-dimethyl-4-phenyl-hexahydro-azepine-4-carboxylic acid ethyl ester (509-84-2)

Guidance literature:

Multi-step reaction with 2 steps

1: ueber mehrere Zwischenstufen

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

With sulfuric acid;

Reference yield:

2-chloro-1-dimethylaminopropane (108-14-5) → 1,3-dimethyl-4-phenyl-hexahydro-azepine-4-carboxylic acid ethyl ester (509-84-2)

Guidance literature:

Multi-step reaction with 2 steps

1: ueber mehrere Zwischenstufen

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

With sulfuric acid;

upstream raw materials:

1,3-dimethyl-4-phenyl-hexahydro-azepine-4-carbonitrile

phenylacetonitrile

2-chloro-1-dimethylaminopropane