CID 5192417

Base Information

• Chemical Name: CID 5192417
• CAS No.: 53054-76-5
• Molecular Formula: C7H9 N O3 S
• Molecular Weight: 187.219
• Hs Code.: 2933399090
• Mol file: 53054-76-5.mol

Synonyms:

Chemical Property of CID 5192417

Chemical Property:

• Appearance/Colour: Off-White to light yellow Powder
• Melting Point: 297-299 ºC (dec.)
• Boiling Point: °Cat760mmHg
• PKA: 1.31±0.50(Predicted)
• Flash Point: °C
• PSA: 75.64000
• Density: 1.397 g/cm³
• LogP: 1.59270
• Storage Temp.: Inert atmosphere,Room Temperature
• XLogP3: 0.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 187.03031432
• Heavy Atom Count: 12
• Complexity: 200

Purity/Quality:

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

2-(4-Pyridyl)ethanesulfonic Acid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=C[NH+]=CC=C1CCS(=O)(=O)[O-]
• Uses: 2-(4-Pyridyl)ethanesulfonic acid was used in the preparation of benzyldimethyltetradecyl ammoniumchloride dihydrate solution.

Technology Process of CID 5192417

There total 3 articles about CID 5192417 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: 90.0%

4-vinylpyridine (100-43-6,329041-72-7) → 2-(pyridin-4-yl)-ethanesulfonic acid (53054-76-5)

Guidance literature:

With sodium hydrogensulfite; In water; at 20 ℃;

Reference yield:

4-vinylpyridine (100-43-6,329041-72-7) + water (7732-18-5) + sodium hydrogensulfite → 2-(pyridin-4-yl)-ethanesulfonic acid (53054-76-5)

Guidance literature:

DOI:10.1021/ja01202a063

Reference yield:

→ 2-(pyridin-4-yl)-ethanesulfonic acid (53054-76-5)

Guidance literature:

2-(4-Pyridyl)-ethanthiol-hydrochlorid, konz. HNO3;

DOI:10.1021/jo01060a019

upstream raw materials:

4-vinylpyridine

water

Downstream raw materials:

2-{1-[(benzyloxy)carbonyl]piperidin-4-yl}ethanesulfonic acid

2-(pyridin-4-yl)ethanesulfonyl chloride

benzyl 4-[2-(piperidin-1-ylsulfonyl)ethyl]piperidine-1-carboxylate

2-{1-[(benzyloxy)carbonyl]piperidin-4-yl}ethanesulfonyl chloride

Refernces