Benzyl S-4,6-dimethylpyrimidin-2-yl thiocarbonate

Base Information

• Chemical Name: Benzyl S-4,6-dimethylpyrimidin-2-yl thiocarbonate
• CAS No.: 42116-21-2
• Molecular Formula: C14H14N2O2S
• Molecular Weight: 274.343
• Hs Code.: 2933599090
• European Community (EC) Number: 255-662-5
• DSSTox Substance ID: DTXSID80194956
• Nikkaji Number: J27.928E
• Wikidata: Q72440520
• Mol file: 42116-21-2.mol

Synonyms:42116-21-2;o-benzyl s-(4,6-dimethylpyrimidin-2-yl) carbonothioate;benzyl (4,6-dimethylpyrimidin-2-yl)sulfanylformate;Benzyl S-4,6-dimethylpyrimidin-2-yl thiocarbonate;Z-Reagent;O-BENZYL S-(4,6-DIMETHYL-2-PYRIMIDINYL)CARBONOTHIONATE;BENZYL-4,6-DIMETHYL-PYRIMIDINE-2-THIO FORMATE;EINECS 255-662-5;O-BENZYL S-4,6-DIMETHYLPYRIMIDIN-2-YL CARBONOTHIOATE;SCHEMBL7268455;DTXSID80194956;AKOS015901089;BS-49274;CS-0148553;FT-0639762;A825769;Benzyl S-(4,6-dimethylpyrimidin-2-yl)thiolcarbonate;o-benzyls-(4,6-dimethylpyrimidin-2-yl)carbonothioate;S-benzyloxycarbonyl-4,6-dimethyl-2-mercaptopyrimidine;o-Benzyl S-(4,6-dimethyl-2-pyrimidinyl) thiocarbonate #;[(4,6-dimethyl-2-pyrimidinyl)thio]formic acid (phenylmethyl) ester;Thiocarbonic acid=O-benzyl=S-(4,6-dimethyl-2-pyrimidinyl) ester;Carbonothioic acid, S-(4,6-dimethyl-2-pyrimidinyl) O-(phenylmethyl) ester;Carbonothioic acid,S-(4,6-dimethyl-2-pyrimidinyl) O-(phenylmethyl) ester

Chemical Property of Benzyl S-4,6-dimethylpyrimidin-2-yl thiocarbonate

Chemical Property:

• Appearance/Colour: yellowish-brown crystalline powder
• Vapor Pressure: 1.79E-08mmHg at 25°C
• Melting Point: 61-66 ºC
• Refractive Index: 1.608
• Boiling Point: 455.2 ºC at 760 mmHg
• PKA: 0.09±0.50(Predicted)
• Flash Point: 229.1 ºC
• PSA: 77.38000
• Density: 1.25 g/cm³
• LogP: 3.52230
• Storage Temp.: Refrigerator (+4°C)
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 274.07759887
• Heavy Atom Count: 19
• Complexity: 285

Purity/Quality:

98%,99%, ^*data from raw suppliers

O-BenzylS-(4,6-dimethylpyrimidin-2-yl)carbonothioate 97% ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=NC(=N1)SC(=O)OCC2=CC=CC=C2)C

Technology Process of Benzyl S-4,6-dimethylpyrimidin-2-yl thiocarbonate

There total 1 articles about Benzyl S-4,6-dimethylpyrimidin-2-yl thiocarbonate 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:

→ 2-benzyloxycarbonylsulfanyl-4,6-dimethyl-pyrimidine (42116-21-2)

Guidance literature:

Reference yield: 100.0%

(1S,3R,7R,8S,11R)-11-<(methylsulfonyl)oxy>-5,5-dimethyl-2,4,6-trioxa-9-azatricyclo<6.3.0.03,7>undecane (98944-18-4) + 2-benzyloxycarbonylsulfanyl-4,6-dimethyl-pyrimidine (42116-21-2) → (1S,3R,7R,8S,11R)-9-<(benzyloxy)carbonyl>-11-<(methylsulfonyl)oxy>-5,5-dimethyl-2,4,6-trioxa-9-azatricyclo<6.3.0.03,7>undecane (84730-22-3)

Guidance literature:

With triethylamine; In methanol; for 2h; Ambient temperature;

DOI:10.1021/jo00225a045

Reference yield: 98.5%

(2S,3R)-3-amino-2-hydroxyoctanoic acid (154702-01-9) + 2-benzyloxycarbonylsulfanyl-4,6-dimethyl-pyrimidine (42116-21-2) → (2S,3R)-3-benzyloxycarbonylamino-2-hydroxyoctanoic acid (184652-42-4)

Guidance literature:

With triethylamine; In 1,4-dioxane; for 23h; Ambient temperature;

DOI:10.7164/antibiotics.49.1031

Downstream raw materials:

Z-Leu-OH

(3S,4S)-4-(carbamic acid benzyl ester)-3-hydroxy-6-methyl-heptanoic acid

(2R,4S,5S)-N-Isobutyl-5-benzyloxycarbonylamino-2-ethyl-4-hydroxy-7-methyloctanamide

(2R,4S,5S)-N-isobutyl-5-(benzyloxycarbonyl)amino-2-ethyl-4-hydroxy-7-methyloctanamide