Ethinamate

Base Information

• Chemical Name: Ethinamate
• CAS No.: 126-52-3
• Molecular Formula: C9H13 N O2
• Molecular Weight: 167.208
• European Community (EC) Number: 204-789-4
• NSC Number: 524623,31618,30282,11538
• UNII: IAN371PP48
• DSSTox Substance ID: DTXSID7023013
• Nikkaji Number: J2.513E
• Wikipedia: Ethinamate
• Wikidata: Q410225
• NCI Thesaurus Code: C65559
• Metabolomics Workbench ID: 43273
• ChEMBL ID: CHEMBL1576
• Mol file: 126-52-3.mol

Synonyms:1-ethynylcyclohexylcarbamate;ethinamat;ethinamate;valamid;valamin;valmidate

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Chemical Property of Ethinamate

Chemical Property:

• Vapor Pressure: 0.00345mmHg at 25°C
• Melting Point: 96-98°
• Refractive Index: nD21.5 1.4441 (20% in propylene glycol)
• Boiling Point: 282°Cat760mmHg
• PKA: 13.40±0.50(Predicted)
• Flash Point: 131°C
• PSA: 52.32000
• Density: 1.1g/cm³
• LogP: 2.11810
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 167.094628657
• Heavy Atom Count: 12
• Complexity: 220

Purity/Quality:

Safty Information:

• Hazard Codes: T,Xn
• Statements: 23/24/25-22
• Safety Statements: 22-36/37/39-45

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C#CC1(CCCCC1)OC(=O)N
• Therapeutic Function: Sedative

Technology Process of Ethinamate

There total 2 articles about Ethinamate 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:

C11H12Cl3NO3 → ethinamate (126-52-3)

Guidance literature:

With potassium carbonate; In methanol; at 20 ℃; for 2h;

DOI:10.1002/anie.201303684

Reference yield:

1-Ethynylcyclohexan-1-ol (78-27-3) → ethinamate (126-52-3)

Guidance literature:

Multi-step reaction with 2 steps

1: dichloromethane / Inert atmosphere

2: potassium carbonate / methanol / 2 h / 20 °C

With potassium carbonate; In methanol; dichloromethane;

DOI:10.1002/anie.201303684

Reference yield:

ethinamate (126-52-3) + (2,4-dinitro-phenyl)-hydrazine (119-26-6) → 1-cyclohex-1-enyl-ethanone-(2,4-dinitro-phenylhydrazone) (1756-33-8)

Guidance literature:

DOI:10.1002/jps.2600530740

upstream raw materials:

1-Ethynylcyclohexan-1-ol

Downstream raw materials:

1-cyclohex-1-enyl-ethanone-(2,4-dinitro-phenylhydrazone)

Refernces