Cocaine N-Methyl-d3

Base Information

• Chemical Name: Cocaine N-Methyl-d3
• CAS No.: 138704-14-0
• Molecular Formula: C17H21NO4
• Molecular Weight: 303.35294
• DSSTox Substance ID: DTXSID00442885
• Nikkaji Number: J1.210.605J
• Wikidata: Q82260460
• Mol file: 138704-14-0.mol

Synonyms:138704-14-0;Cocaine-d3;Methyl (1R,2R,3S,5S)-3-benzoyloxy-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;Cocaine N-Methyl-d3;Cocaine-N-(methyl-d3);DTXSID00442885;Cocaine-D3 0.1 mg/ml in Acetonitrile;Cocaine-D3 1.0 mg/ml in Acetonitrile

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Chemical Property of Cocaine N-Methyl-d3

Chemical Property:

• Melting Point: 91-930C
• PSA: 55.84000
• LogP: 1.80560
• Storage Temp.: Controlled Substance, -20°C Freezer
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 306.16588839
• Heavy Atom Count: 22
• Complexity: 432

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC
• Isomeric SMILES: [2H]C([2H])([2H])N1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)OC
• Uses: Inhibits the dopamine, norepinephrine, and serotonin transporters. Unlike amphetamines, it has no effect on catecholamine release. Controlled substance. Anesthetic (local).

Technology Process of Cocaine N-Methyl-d3

There total 3 articles about Cocaine N-Methyl-d3 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: 89.0%

iodomethane-d3 (865-50-9) + Norcocaine hydrochloride (1329805-58-4) → (-)-cocaine- (138704-14-0)

Guidance literature:

With sodium hydrogencarbonate; In benzene; at 20 ℃; for 6h;

DOI:10.1002/(SICI)1099-1344(199911)42:11<1031::AID-JLCR258>3.0.CO;2-C

Reference yield:

iodomethane-d3 (865-50-9) + (-)-norcocaine (18717-72-1) → l-cocain- (138704-14-0)

Guidance literature:

With sodium hydrogencarbonate; In N,N-dimethyl-formamide; for 72h; Ambient temperature;

DOI:10.1016/S0040-4020(01)81322-3

Reference yield:

(-)-cocaine hydrochloride (53-21-4) → (-)-cocaine- (138704-14-0)

Guidance literature:

Multi-step reaction with 2 steps

1.1: vinyl chloroformate / 1,2-dichloro-ethane / 12 h / Heating

1.2: 82 percent / HCl / methanol / 16 h / Heating

2.1: 89 percent / NaHCO₃ / benzene / 6 h / 20 °C

With Vinyl chloroformate; sodium hydrogencarbonate; In 1,2-dichloro-ethane; benzene; 1.1: demethylation / 1.2: Hydrolysis / 2.1: Methylation;

DOI:10.1002/(SICI)1099-1344(199911)42:11<1031::AID-JLCR258>3.0.CO;2-C

upstream raw materials:

iodomethane-d3

Norcocaine hydrochloride

(-)-cocaine hydrochloride

(-)-norcocaine

Downstream raw materials:

C₉H₁₁⁽²⁾HO₂

methyl pyridylbutanoate