Thiobenzoic acid S-2-aminoethyl ester hydrochloride

Base Information

• Chemical Name: Thiobenzoic acid S-2-aminoethyl ester hydrochloride
• CAS No.: 17612-90-7
• Molecular Formula: C9H12ClNOS
• Molecular Weight: 217.72
• Hs Code.: 2930909090
• Mol file: 17612-90-7.mol

Synonyms:Thiobenzoic acid S-2-aminoethyl ester hydrochloride;2-benzoylsulfanylethylazanium;chloride;AI3-52529;S-Benzoyl-2-mercaptoethylamine hydrochloride;Benzenecarbothioic acid, S-(2-aminoethyl) ester, hydrochloride;BENZOIC ACID, THIO-, S-2-AMINOETHYL ESTER, HYDROCHLORIDE;LS-38322

Chemical Property of Thiobenzoic acid S-2-aminoethyl ester hydrochloride

Chemical Property:

• Vapor Pressure: 0.00339mmHg at 25°C
• Boiling Point: 282.3 °C at 760 mmHg
• Flash Point: 124.5 °C
• PSA: 68.39000
• LogP: 3.02100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 217.0328129
• Heavy Atom Count: 13
• Complexity: 144

Purity/Quality:

99.5（%） ^*data from raw suppliers

S-BenzoylcysteamineHydrochloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=O)SCC[NH3+].[Cl-]

Technology Process of Thiobenzoic acid S-2-aminoethyl ester hydrochloride

There total 3 articles about Thiobenzoic acid S-2-aminoethyl ester hydrochloride 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-mercaptoethylamine hydrochloride (156-57-0) + benzoyl chloride (98-88-4) → S-benzoylcysteamine hydrochloride (17612-90-7)

Guidance literature:

at 170 ℃;

Reference yield:

S-(2-((tert-butoxycarbonyl)amino)ethyl) benzothioate (207554-43-6) → S-benzoylcysteamine hydrochloride (17612-90-7)

Guidance literature:

With hydrogenchloride; In ethyl acetate; Yield given;

DOI:10.1248/cpb.31.3360

Reference yield:

thiobenzoic acid (98-91-9) → S-benzoylcysteamine hydrochloride (17612-90-7)

Guidance literature:

Multi-step reaction with 2 steps

1: Mitsunobu reagent (azodicarboxylate, triphenylphosphine)

2: HCl / ethyl acetate

With hydrogenchloride; Mitsunobu reagent (azodicarboxylate, triphenylphosphine); In ethyl acetate;

DOI:10.1248/cpb.31.3360

upstream raw materials:

2-mercaptoethylamine hydrochloride

benzoyl chloride

S-(2-((tert-butoxycarbonyl)amino)ethyl) benzothioate

thiobenzoic acid

Downstream raw materials:

N-(N-acetyl-S-trityl-L-cysteinyl)-S-benzoylcysteamine

N-(2-Sulfanylethyl)benzamide

N-D-pantoyl-β-alanine-(2-benzoylmercapto-ethylamide)

Refernces

• 1、 -. "Mucolytic benzene and thiophene-carbothioic acid 2-aminoalkyl ester acid salts". . . Retrieved 2008/06/13.