1-(Ethoxycarbonyl)-2-[(ethoxycarbonyl)thio]-n,n-dimethyl-l-histidine methyl ester

Base Information

Chemical Name:1-(Ethoxycarbonyl)-2-[(ethoxycarbonyl)thio]-n,n-dimethyl-l-histidine methyl ester
CAS No.:162138-72-9
Molecular Formula:C₁₅H₂₃N₃O₆S
Molecular Weight:373.43
Hs Code.:
DSSTox Substance ID:DTXSID701132899
Mol file:162138-72-9.mol

Synonyms:162138-72-9;ethyl 4-[(2S)-2-(dimethylamino)-3-methoxy-3-oxopropyl]-2-ethoxycarbonylsulfanylimidazole-1-carboxylate;Ethyl (S)-4-(2-(dimethylamino)-3-methoxy-3-oxopropyl)-2-((ethoxycarbonyl)thio)-1H-imidazole-1-carboxylate;1-(ethoxycarbonyl)-2-[(ethoxycarbonyl)thio]-n,n-dimethyl-l-histidine methyl ester;starbld0001598;UBOPOYZHEHKAKR-NSHDSACASA-N;DTXSID701132899

Suppliers and Price of 1-(Ethoxycarbonyl)-2-[(ethoxycarbonyl)thio]-n,n-dimethyl-l-histidine methyl ester

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

TRC
1-(Ethoxycarbonyl)-2-[(ethoxycarbonyl)thio]-N,N-dimethyl-L-histidineMethylEster
50mg
$ 165.00

Medical Isotopes, Inc.
1-(Ethoxycarbonyl)-2-[(ethoxycarbonyl)thio]-N,N-dimethyl-L-histidineMethylEster
500 mg
$ 2200.00

Total 1 raw suppliers

Chemical Property of 1-(Ethoxycarbonyl)-2-[(ethoxycarbonyl)thio]-n,n-dimethyl-l-histidine methyl ester

Chemical Property:

Boiling Point:493.0±55.0 °C(Predicted)
PKA:6.22±0.50(Predicted)
Density:1.27±0.1 g/cm3(Predicted)
Solubility.:Methanol, Tetrahydrofuran
XLogP3:2.4
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:9
Rotatable Bond Count:11
Exact Mass:373.13075664
Heavy Atom Count:25
Complexity:476

Purity/Quality:: 1-(Ethoxycarbonyl)-2-[(ethoxycarbonyl)thio]-N,N-dimethyl-L-histidineMethylEster ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:

Useful:

Canonical SMILES:CCOC(=O)N1C=C(N=C1SC(=O)OCC)CC(C(=O)OC)N(C)C
Isomeric SMILES:CCOC(=O)N1C=C(N=C1SC(=O)OCC)C[C@@H](C(=O)OC)N(C)C

Technology Process of 1-(Ethoxycarbonyl)-2-[(ethoxycarbonyl)thio]-n,n-dimethyl-l-histidine methyl ester

There total 4 articles about 1-(Ethoxycarbonyl)-2-[(ethoxycarbonyl)thio]-n,n-dimethyl-l-histidine methyl ester 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: 99.0%

: 541-41-3
chloroformic acid ethyl ester

: 162138-71-8
methyl (S)-3-(2-mercapto-1H-imidazol-4-yl)-2-(dimethylamino)propionate

: 162138-72-9
methyl (S)-3-<1-(ethoxycarbonyl)-2-<(ethoxycarbonyl)thio>-1H-imidazol-4-yl>-2-(dimethylamino)propionate

Guidance literature:: With triethylamine; In dichloromethane; at 10 ℃; for 0.5h;
DOI:10.1021/jo00125a014

Reference yield:

: 4467-54-3,5619-10-3,7389-87-9,18684-16-7,22888-60-4,32381-17-2,92742-29-5,100009-20-9
l-histidine methyl ester dihydrochloride

: 162138-72-9
methyl (S)-3-<1-(ethoxycarbonyl)-2-<(ethoxycarbonyl)thio>-1H-imidazol-4-yl>-2-(dimethylamino)propionate

Guidance literature:: Multi-step reaction with 3 steps

1: H₂ / Pd/C / H₂O / 5 h / 3800 Torr / Ambient temperature

2: 1.) NaHCO₃, ClC(S)OPh, 2.) TEA / 1.) H₂O, THF, room temperature, 5 h, 2.) MeOH, room temperature, 18 h

3: 99 percent / Et₃N / CH₂Cl₂ / 0.5 h / 10 °C

With TEA; hydrogen; sodium hydrogencarbonate; triethylamine; phenylcarbonochloridothioate; palladium on activated charcoal; In dichloromethane; water;
DOI:10.1021/jo00125a014

Reference yield:

: N,N-dimethyl-L-histidine methyl ester dihydrochloride

: 162138-72-9
methyl (S)-3-<1-(ethoxycarbonyl)-2-<(ethoxycarbonyl)thio>-1H-imidazol-4-yl>-2-(dimethylamino)propionate

Guidance literature:: Multi-step reaction with 2 steps

1: 1.) NaHCO₃, ClC(S)OPh, 2.) TEA / 1.) H₂O, THF, room temperature, 5 h, 2.) MeOH, room temperature, 18 h

2: 99 percent / Et₃N / CH₂Cl₂ / 0.5 h / 10 °C

With TEA; sodium hydrogencarbonate; triethylamine; phenylcarbonochloridothioate; In dichloromethane;
DOI:10.1021/jo00125a014