3-(2-oxo-1,3-benzothiazol-3(2H)-yl)propanoic acid

Base Information

• Chemical Name: 3-(2-oxo-1,3-benzothiazol-3(2H)-yl)propanoic acid
• CAS No.: 883-50-1
• Molecular Formula: C₁₀H₉NO₃S
• Molecular Weight: 223.252
• Hs Code.: 2934200090
• DSSTox Substance ID: DTXSID50349537
• Wikidata: Q82124863
• ChEMBL ID: CHEMBL1587588
• Mol file: 883-50-1.mol

Synonyms:883-50-1;3-(2-oxo-1,3-benzothiazol-3(2H)-yl)propanoic acid;3-(2-Oxo-benzothiazol-3-yl)-propionic acid;3-(2-oxo-1,3-benzothiazol-3-yl)propanoic acid;3-(2-oxobenzo[d]thiazol-3(2H)-yl)propanoic acid;3-(2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)propanoic acid;MFCD00778640;MLS000034972;3-(2-Oxobenzothiazol-3-yl)propionic acid;3-(2-Oxo-benzothiazol-3-yl)propionic acid;Oprea1_079890;SCHEMBL7822750;CHEMBL1587588;DTXSID50349537;HMS2404A14;BBL007785;STK722188;AKOS000112002;SMR000015307;VS-01710;CS-0270397;FT-0633077;E84038;EN300-235979;3-(2-oxobenzo[d]thiazol-3(2H)-yl)propanoicacid;A916167;3-(2-OXO-BENZOTHIAZOL-3-YL)-PROPIONICACID;BRD-K91391678-001-08-2;Z57728689;F0345-1119

Chemical Property of 3-(2-oxo-1,3-benzothiazol-3(2H)-yl)propanoic acid

Chemical Property:

• Vapor Pressure: 5.43E-09mmHg at 25°C
• Melting Point: 102-104 C
• Refractive Index: 1.654
• Boiling Point: 452.9°C at 760 mmHg
• PKA: 4.30±0.10(Predicted)
• Flash Point: 227.7°C
• PSA: 87.54000
• Density: 1.447g/cm³
• LogP: 1.53770
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 223.03031432
• Heavy Atom Count: 15
• Complexity: 282

Purity/Quality:

98%Min ^*data from raw suppliers

3-(2-Oxo-benzothiazol-3-yl)-propionic acid ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)N(C(=O)S2)CCC(=O)O
• Uses: 3-(2-Oxo-1,3-benzothiazol-3(2h)-yl)propanoic acid is a reactant in the preparation of heterocycle derivatives as histone deacetylase inhibitors.

Technology Process of 3-(2-oxo-1,3-benzothiazol-3(2H)-yl)propanoic acid

There total 4 articles about 3-(2-oxo-1,3-benzothiazol-3(2H)-yl)propanoic 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:

β-(N-benzothiazoline-2-one)propionitrile (881-13-0) → β-(N-benzothiazoline-2-one)propionic acid (883-50-1)

Guidance literature:

With hydrogenchloride; at 90 ℃; for 0.5h;

Reference yield:

2(3H)-Benzothiazolone (934-34-9) → β-(N-benzothiazoline-2-one)propionic acid (883-50-1)

Guidance literature:

Multi-step reaction with 2 steps

1: K₂CO₃; iodine; copper-powder / Reagens 4: Xylol

2: aqueous methanol. NaOH

With sodium hydroxide; iodine; copper; potassium carbonate;

Reference yield:

3-(2-oxo-benzothiazol-3-yl)-propionic acid ethyl ester (100192-76-5) → β-(N-benzothiazoline-2-one)propionic acid (883-50-1)

Guidance literature:

With sodium hydroxide;

upstream raw materials:

3-(2-oxo-benzothiazol-3-yl)-propionic acid ethyl ester

β-(N-benzothiazoline-2-one)propionitrile

chloropropionic acid

2(3H)-Benzothiazolone

Downstream raw materials:

3-<2-Oxo-benzothiazol-3-yl>-propionsaeure-methylester

Refernces

• 1、 Cakir, Bilge,Ulucay, Aysel,Dogruer, Deniz S.,Isimer, Askin,Sahin, M. Fethi. "Synthesis and antinociceptive activity of some 3-substituted benzothiazolone derivatives". . p. 846 - 851. Retrieved 1999.