2-[(1-Ethyl-2,5-dioxopyrrolidin-3-YL)thio]benzoic acid

Base Information

• Chemical Name: 2-[(1-Ethyl-2,5-dioxopyrrolidin-3-YL)thio]benzoic acid
• CAS No.: 350030-47-6
• Molecular Formula: C₁₃H₁₃NO₄S
• Molecular Weight: 279.317
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID50387818
• ChEMBL ID: CHEMBL1370962
• Mol file: 350030-47-6.mol

Synonyms:350030-47-6;2-[(1-ETHYL-2,5-DIOXOPYRROLIDIN-3-YL)THIO]BENZOIC ACID;2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid;2-((1-ethyl-2,5-dioxopyrrolidin-3-yl)thio)benzoic acid;CHEMBRDG-BB 6919907;2-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl]benzoic acid;Oprea1_284728;MLS000123226;F1199-0041;CHEMBL1370962;DTXSID50387818;2-(1-Ethyl-2,5-dioxo-pyrrolidin-3-ylsulfanyl)-benzoic acid;HMS2449H03;MFCD02730479;STK951612;AKOS000569313;AKOS016312808;SMR000123871;Z56879619;2-((1-ethyl-2,5-dioxopyrrolidin-3-yl)thio)benzoicacid;2-[(1-Ethyl-2,5-dioxo-3-pyrrolidinyl)sulfanyl]benzoic acid, AldrichCPR

Chemical Property of 2-[(1-Ethyl-2,5-dioxopyrrolidin-3-YL)thio]benzoic acid

Chemical Property:

• Vapor Pressure: 7.07E-11mmHg at 25°C
• Boiling Point: 501.5°C at 760 mmHg
• PKA: 3.39±0.36(Predicted)
• Flash Point: 257.1°C
• PSA: 99.98000
• Density: 1.42g/cm³
• LogP: 1.56220
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 279.05652907
• Heavy Atom Count: 19
• Complexity: 398

Purity/Quality:

98% ^*data from raw suppliers

2-[(1-ETHYL-2,5-DIOXOPYRROLIDIN-3-YL)THIO]BENZOIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: T
• Statements: 25
• Safety Statements: 45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCN1C(=O)CC(C1=O)SC2=CC=CC=C2C(=O)O

Technology Process of 2-[(1-Ethyl-2,5-dioxopyrrolidin-3-YL)thio]benzoic acid

There total 4 articles about 2-[(1-Ethyl-2,5-dioxopyrrolidin-3-YL)thio]benzoic acid 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:

N-ethyl maleamic acid (4166-67-0) → 2-(1-ethyl-2,5-dioxo-pyrrolidin-3-ylmercapto)-benzoic acid (350030-47-6)

Guidance literature:

Multi-step reaction with 2 steps

1: paraffin / 200 °C

2: ethanol

With ethanol; paraffin;

DOI:10.1039/jr9490001515

Reference yield:

N-Ethylmaleimide (128-53-0) + Thiosalicylic acid (147-93-3) → 2-(1-ethyl-2,5-dioxo-pyrrolidin-3-ylmercapto)-benzoic acid (350030-47-6)

Guidance literature:

With ethanol;

DOI:10.1039/jr9490001515

Reference yield:

N-Ethylmaleimide (128-53-0) + ethanol (64-17-5) + Thiosalicylic acid (147-93-3) → 2-(1-ethyl-2,5-dioxo-pyrrolidin-3-ylmercapto)-benzoic acid (350030-47-6)

Guidance literature:

DOI:10.1039/jr9490001515

upstream raw materials:

N-Ethylmaleimide

ethanol

Thiosalicylic acid

N-ethyl maleamic acid