Methyl 2-(2-chloro-1-iminoethyl)-hydrazinecarboxylate

Base Information

• Chemical Name: Methyl 2-(2-chloro-1-iminoethyl)-hydrazinecarboxylate
• CAS No.: 155742-64-6
• Molecular Formula: C4H8ClN3O2
• Molecular Weight: 165.579
• Hs Code.: 2928000090
• European Community (EC) Number: 689-138-6
• DSSTox Substance ID: DTXSID70465708
• Mol file: 155742-64-6.mol

Synonyms:1185503-26-7;155742-64-6;N-Methylcarbonyl-2-chloroacetamidrazone;Methyl 2-(2-chloro-1-iminoethyl)-hydrazinecarboxylate;SCHEMBL14900659

Chemical Property of Methyl 2-(2-chloro-1-iminoethyl)-hydrazinecarboxylate

Chemical Property:

• Refractive Index: 1.531
• PKA: 7.62±0.43(Predicted)
• PSA: 74.21000
• Density: 1.437 g/cm³
• LogP: 0.94460
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• Solubility.: Chloroform (Slightly, Heated, Sonicated), DMSO (Slightly), Methanol (Slightly)
• XLogP3: 0
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 165.0305042
• Heavy Atom Count: 10
• Complexity: 147

Purity/Quality:

99% ^*data from raw suppliers

N-Methylcarbonyl-2-chloroacetamidrazone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)NN=C(CCl)N
• Isomeric SMILES: COC(=O)N/N=C(\CCl)/N
• Uses: N-Methylcarbonyl-2-chloroacetamidrazone is useful for preparing the intermediate of Fosaprepitant.

Technology Process of Methyl 2-(2-chloro-1-iminoethyl)-hydrazinecarboxylate

There total 2 articles about Methyl 2-(2-chloro-1-iminoethyl)-hydrazinecarboxylate 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:

hydrazinecarboxylic acid methyl ester (6294-89-9) + chloroacetonitrile (107-14-2) → N-carbomethoxy-2-chloroacetamidohydrazone (155742-64-6)

Guidance literature:

With sodium methylate; Multistep reaction; 1.) MeOH, RT, 0.5 h, 2.) MeOH, RT, 0.5 h;

DOI:10.1021/jm9506534

Reference yield:

→ N-carbomethoxy-2-chloroacetamidohydrazone (155742-64-6)

Guidance literature:

Reference yield: 86.0%

(5S,6S)-6-(3,5-bis(trifluoromethyl)benzyloxymethyl)-5-phenylpiperazin-2-one hydrochloride + N-carbomethoxy-2-chloroacetamidohydrazone (155742-64-6) → methyl (5S,6S)-N'-(6-(3,5-bis(trifluoromethyl)benzyloxymethyl)-2-oxo-5-phenylpiperazin-4-yl-1-iminoethyl)hydrazinocarboxylate (586397-27-5)

Guidance literature:

With N-ethyl-N,N-diisopropylamine; In acetonitrile;

upstream raw materials:

hydrazinecarboxylic acid methyl ester

chloroacetonitrile

Downstream raw materials:

5-[4S-(3,5-bistrifluoromethylbenzyloxy)-3R-2-tolylpiperidine-1-methyl]-2,4-dihydro-[1,2,4]triazol-3-one

methyl (5S,6S)-N'-(6-(3,5-bis(trifluoromethyl)benzyloxymethyl)-2-oxo-5-phenylpiperazin-4-yl-1-iminoethyl)hydrazinocarboxylate

methyl (2S,3S)-N'-(2-(3-(3,5-bis(trifluoromethyl)benzyloxymethyl)-4-methyl-5-oxo-2-phenylpiperazin-1-yl)-1-iminoethyl)hydrazinocarboxylate

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