13610-49-6

Basic information

• Product Name: (2-OXO-1,3-BENZOXAZOL-3(2H)-YL)ACETIC ACID
• Synonyms: CHEMBRDG-BB 4003704;AKOS BBS-00001454;3-(CARBOXYMETHYL)-2(3H)-BENZOXAZOLONE;(2-OXO-BENZOOXAZOL-3-YL)-ACETIC ACID;(2-OXO-1,3-BENZOXAZOL-3(2H)-YL)ACETIC ACID;3(2H)-benzoxazoleacetic acid, 2-oxo-;(2-oxo-1,3-benzoxazol-3(2H)-yl)acetic acid(SALTDATA: FREE);2-(2-Oxobenzo[d]oxazol-3(2H)-yl)acetic acid
• CAS NO: 13610-49-6
• Molecular Formula: C₉H₇NO₄
• Molecular Weight: 193.16
• Mol File: 13610-49-6.mol
• Article Data: 14

Chemical Properties

• Boiling Point: 392.1 °C at 760 mmHg
• Flash Point: 190.9 °C
• Appearance: /Solid
• Density: 1.493 g/cm³
• Vapor Pressure: 7.51E-07mmHg at 25°C
• Refractive Index: 1.619
• Storage Temp.: 2-8°C
• CAS DataBase Reference: (2-OXO-1,3-BENZOXAZOL-3(2H)-YL)ACETIC ACID(CAS DataBase Reference)
• NIST Chemistry Reference: (2-OXO-1,3-BENZOXAZOL-3(2H)-YL)ACETIC ACID(13610-49-6)
• EPA Substance Registry System: (2-OXO-1,3-BENZOXAZOL-3(2H)-YL)ACETIC ACID(13610-49-6)

Safety Data

• Hazard Codes: Xn
• Statements: 22
• HazardClass: IRRITANT
• Hazardous Substances Data: 13610-49-6(Hazardous Substances Data)

Usage

General Description

(2-OXO-1,3-BENZOXAZOL-3(2H)-YL)ACETIC ACID is a chemical compound with the molecular formula C10H7NO4. It is a derivative of benzoxazole and contains a carboxylic acid functional group. (2-OXO-1,3-BENZOXAZOL-3(2H)-YL)ACETIC ACID has potential applications in the pharmaceutical and materials industry, with some studies suggesting its potential use as a bioactive compound in medicinal chemistry. Additionally, the presence of the benzoxazole ring in the molecule may contribute to its photophysical and electronic properties, making it of interest for organic electronics and optoelectronic applications. However, further research is needed to fully understand the properties and potential uses of (2-OXO-1,3-BENZOXAZOL-3(2H)-YL)ACETIC ACID.

InChI:InChI=1/C9H7NO4/c11-8(12)5-10-6-3-1-2-4-7(6)14-9(10)13/h1-4H,5H2,(H,11,12)

Upstream product

• 13610-48-5 2-oxo-3(2H)-benzoxazolineacetonitrile 
• 95-55-6 2-amino-phenol 
• 13610-50-9 (2-oxo-benzooxazol-3-yl)-acetic acid methyl ester 
• 59-49-4 2-Benzoxazolinone 
• 105-36-2 ethyl bromoacetate 
• 910322-42-8 tert-butyl 2-(2-oxobenzo[d]oxazol-3(2H)-yl)acetate 
• 13610-51-0 ethyl (2‐benzoxazolinone‐3‐yl)acetate 
• 13610-65-6 2-(2-oxo-benzooxazol-3-yl)-acetamide 
• 79-11-8 chloroacetic acid 
• 3926-62-3 sodium monochloroacetic acid 

Downstream Products

• 19739-40-3 2-(6-chloro-2-oxobenzo[d]oxazol-3(2H)-yl)acetic acid 
• 19739-41-4 2-(6-nitro-2-oxobenzo[d]oxazol-3(2H)-yl)acetic acid 
• 1245739-50-7 C₃₁H₃₆N₄O₇S 
• 1428644-29-4 3-[(4-{[(4-bromophenyl)methylidene]amino}-5-thioxo-1,2,4-triazol-3-yl)methyl]-2(3H)-benzoxazolone 
• 1428644-20-5 3-[(4-{[phenylmethylidene]amino}-5-thioxo-1,2,4-triazol-3-yl)methyl]-2(3H)-benzoxazolone 
• 1428644-22-7 3-[(4-{[(2-chlorophenyl)methylidene]amino}-5-thioxo-1,2,4-triazol-3-yl)methyl]-2(3H)-benzoxazolone 
• 1428644-23-8 3-[(4-{[(2-bromophenyl)methylidene]amino}-5-thioxo-1,2,4-triazol-3-yl)methyl]-2(3H)-benzoxazolone 
• 75125-28-9 1,3-Dicyclohexyl-1,3-bis-[2-(2-oxo-benzooxazol-3-yl)-acetyl]-urea 
• 2387-23-7 1,3-Dicyclohexylurea 

Relevant articles and documents

Two crystalline polymorphic forms of α-(N-benzoxazolin-2-one)acetic acid

Two crystalline polymorphic forms of α-(N-benzoxazolin-2-one)acetic acid (BAA) are prepared by changing the temperature of its crystallization from solution in ethanol. Crystallographic data of the α-form are determined: a = 12.7769(17) ?, b = 8.2574(9) ?, c = 16.7390(19) ?, β = 105.087(13)°, space group C2/c, V = 1705.2(4) ?3, and Z = 8, while those of β form are a = 5.2854(4) ?, b = 5.9880(4) ?, c = 13.4509(5) ?, β = 94.666(4)°, space group P21, V = 424.30(4) ?3, and Z = 2. It is found that BAA molecules of the α form combine into infinite one-dimensional chains arranged along axis b by means of O?H···O and C?H···O hydrogen bonds, and these chains are crosslinked via C?H···O hydrogen bonds to form a threedimensional structure. The β form has another system of hydrogen bonds, one of which is bifurcated (O4···O2, O4···O3), and the π–π-interactions between the benzoxazolinone fragments of BAA molecules combined into a chain also arranged along axis b are observed. Calorimetric analysis shows that the polymorphic transition from the α form to the β form occurs at 129°C.

Development of benzo[d]oxazol-2(3H)-ones derivatives as novel inhibitors of Mycobacterium tuberculosis InhA

A series of twenty seven substituted 2-(2-oxobenzo[d]oxazol-3(2H)-yl)acetamide derivatives were designed based on our earlier reported Mycobacterium tuberculosis (MTB) enoyl-acyl carrier protein reductase (InhA) lead. Compounds were evaluated for MTB InhA inhibition study, in vitro activity against drug-sensitive and -resistant MTB strains, and cytotoxicity against RAW 264.7 cell line. Among the compounds tested, 2-(6-nitro-2-oxobenzo[d]oxazol-3(2H)-yl)-N-(5-nitrothiazol-2-yl)acetamide (30) was found to be the most promising compound with IC50 of 5.12 ± 0.44 μM against MTB InhA, inhibited drug sensitive MTB with MIC 17.11 μM and was non-cytotoxic at 100 μM. The interaction with protein and enhancement of protein stability in complex with compound 30 was further confirmed biophysically by differential scanning fluorimetry.

A Metallaphotoredox Method for the Expansion of Benzyl SAR on Electron-Deficient Amines

A metallaphotoredox reaction is described that allows for the efficient exploration of benzyl structure-activity relationships on electron-deficient amines. Typically, accessing a variety of benzyl groups on these substrates can be difficult due to the limited availability of the prerequisite building blocks, namely benzyl halides. However, the use of aryl bromides in this metallaphotoredox reaction allows for greater diversity in the benzyl piece. The reaction scope is discussed herein, including conditions for product scaleup using flow.