Carbamic acid, [imino(methylthio)methyl]-, 1,1-dimethylethyl ester (9CI)

Base Information

• Chemical Name: Carbamic acid, [imino(methylthio)methyl]-, 1,1-dimethylethyl ester (9CI)
• CAS No.: 173998-77-1
• Molecular Formula: C7H14N2O2S
• Molecular Weight: 190.266
• Mol file: 173998-77-1.mol

Synonyms:N-Boc-S-methylisothiourea;tert-butyl amino(methylthio)methylenecarbamate;Carbamic acid, [imino(methylthio)methyl]-, 1,1-dimethylethyl ester;

Chemical Property of Carbamic acid, [imino(methylthio)methyl]-, 1,1-dimethylethyl ester (9CI)

Chemical Property:

• Melting Point: 77 °C
• PKA: 9.04±0.46(Predicted)
• PSA: 87.48000
• Density: 1.14±0.1 g/cm3(Predicted)
• LogP: 2.29950
• Storage Temp.: 2-8°C

Purity/Quality:

99% ^*data from raw suppliers

1-N-Boc-2-methyl-isothiourea ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

Technology Process of Carbamic acid, [imino(methylthio)methyl]-, 1,1-dimethylethyl ester (9CI)

There total 14 articles about Carbamic acid, [imino(methylthio)methyl]-, 1,1-dimethylethyl ester (9CI) 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%

S-methylisothiourea hemisulphate (147895-43-0) + di-tert-butyl dicarbonate (24424-99-5) → N-(tert-butyloxycarbonyl)-S-methylisothiourea (173998-77-1)

Guidance literature:

With sodium hydrogencarbonate; In tetrahydrofuran; water; at 20 ℃; for 14h; Inert atmosphere;

Reference yield: 99.0%

S-methylisothiourea hemisulphate (147895-43-0) + di-tert-butyl dicarbonate (24424-99-5) → tert-butyl [amino(methylthio)methylene]carbamate (173998-77-1)

Guidance literature:

With sodium hydrogencarbonate; In tetrahydrofuran; water; at 20 ℃; for 14h; Inert atmosphere;

DOI:10.1016/j.ejmech.2018.05.030

Reference yield: 94.0%

di-tert-butyl dicarbonate (24424-99-5) + 2-methylisothiourea sulphate (14527-26-5,867-44-7,147895-43-0) → N-(tert-butyloxycarbonyl)-S-methylisothiourea (173998-77-1)

Guidance literature:

With sodium hydroxide; In dichloromethane; at 0 ℃; for 6.33333h;

upstream raw materials:

di-tert-butyl dicarbonate

S-methylisothiourea hemisulphate

2-methylisothiourea sulphate

S-Methylisothiourea sulfate

Downstream raw materials:

(E)-tert-butyl (4-amino-3,5-dichlorobenzylamino)(amino)methylene carbamate

(S)-tert-butyl methylthio-N-(1-phenylpyrrolidine-5-carbonyl)carbonoimidoylcarbamate

tert-butyl (3,5-diamino-6-chloropyrazine-2-carboxamido)(methylthio)methylene carbamate

di-tert-butyl ([({1-[4-({[(Z)-[(tert-butoxycarbonyl)imino](methylthio)methyl]amino}carbonyl)benzyl]-1H-1,2,3-triazol-4-yl}methyl)imino]bis{methylene-1H-1,2,3-triazole-4,1-diylmethylene-4,1-phenylenecarbonylimino[(E)-(methylthio)methylylidene]})biscarbamate

Refernces

• 1、 Li, Zhaoliang,Meng, Yanchun,Xu, Shengtao,Shen, Wang,Meng, Zhaoqing,Wang, Zhenzhong,Ding, Gang,Huang, Wenzhe,Xiao, Wei,Xu, Jinyi. "Discovery of acylguanidine oseltamivir carboxylate derivatives as potent neuraminidase inhibitors". . p. 2772 - 2781. Retrieved 2017.
• 2、 -. "SMALL MOLECULES TARGETING MUTANT MAMMALIAN PROTEINS". Paragraph 0522-0523. . Retrieved 2021/12/03.
• 3、 -. "ANALGESIC AND ANTI-ADDICTIVE COMPOSITIONS FOR TREATMENT OF CHRONIC PAIN AND OPIOID ADDICTION". Page/Page column 28-30. . Retrieved 2020/06/10.