3-Oxocyclobutanecarboxylic acid
- CAS NO.:23761-23-1
- Empirical Formula: C5H6O3
- Molecular Weight: 114.1
- MDL number: MFCD00100900
- EINECS: 639-432-5
- SAFETY DATA SHEET (SDS)
- Update Date: 2024-08-24 19:19:26
![3-Oxocyclobutanecarboxylic acid Structural](https://img.chemicalbook.in/CAS/GIF/23761-23-1.gif)
What is 3-Oxocyclobutanecarboxylic acid?
Description
3-Oxocyclobutanecarboxylic acid is an organic common intermediate compound used in pharmaceuticals, organic synthesis and organic light-emitting diode (OLED) intermediates. Abrocitinib, prepared from 3-Oxocyclobutanecarboxylic acid, is approved for the treatment of adult patients with atopic dermatitis (AD), as well as patients with refractory moderate to severe AD who have had limited or minimal response to other systemic medications.
Chemical properties
White solid
The Uses of 3-Oxocyclobutanecarboxylic acid
3-oxo cyclobutane-carboxylic acid is a very important medicine intermediate, it is widely used in the synthetic of tens kinds of bulk drugs, such as ACK1 antibody, the MDM2 antagonist, the JAK inhibitor, CETP inhibitor, kinase inhibitor, the PDE10 inhibitor, etc.
What are the applications of Application
3-Oxocyclobutanecarboxylic acid is a very important medicine intermediate, it is widely applied in the synthetic of tens kinds of bulk drugs, such as ACK1 antibody, the MDM2 antagonist, the JAK inhibitor, CETP inhibitor, kinase inhibitor, the PDE10 inhibitor, thrombin inhibitors and in autoimmunization chronic inflammatory diseases and antitumor drug, all being used to.
Preparation
The target product 3-oxocyclobutanecarboxylic acid is obtained by adopting acetone, bromine, and malononitrile as raw materials, adopting ethanol, DMF (dimethyl formamide), and water as solvents, adopting sodium iodide as an activating agent and tetrabutylammonium bromide (TBAB) as a phase transfer catalyst through three-step reaction.
Preparation
The preparation method of 3-Oxocyclobutanecarboxylic acid comprises the following steps: (1) preparing methyl triphenylphosphine iodide ; (2) preparing 3-benzal cyclobutanol ; (3) preparing methyl-benzenesulfonic acid-3-benzal cyclobutanol ester ; (4) preparing 3-benzal cyclobutanecarbonitrile ; (5) preparing 3-benzal cyclobutylcarboxylic acid ; (6) preparing 3-oxocyclobutanecarboxylic acid.
Synthesis Reference(s)
The Journal of Organic Chemistry, 53, p. 3841, 1988 DOI: 10.1021/jo00251a033
Properties of 3-Oxocyclobutanecarboxylic acid
Melting point: | 69-70℃ |
Boiling point: | 296°C |
Density | 1.431 |
Flash point: | 147°C |
storage temp. | Keep in dark place,Sealed in dry,Room Temperature |
form | Solid |
pka | 4.35±0.20(Predicted) |
color | Off-white |
Water Solubility | Slightly soluble in water. |
InChI | InChI=1S/C5H6O3/c6-4-1-3(2-4)5(7)8/h3H,1-2H2,(H,7,8) |
CAS DataBase Reference | 23761-23-1(CAS DataBase Reference) |
Safety information for 3-Oxocyclobutanecarboxylic acid
Signal word | Danger |
Pictogram(s) |
![]() Exclamation Mark Irritant GHS07 |
GHS Hazard Statements |
H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H335:Specific target organ toxicity, single exposure;Respiratory tract irritation |
Precautionary Statement Codes |
P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P304+P340:IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. P405:Store locked up. |
Computed Descriptors for 3-Oxocyclobutanecarboxylic acid
InChIKey | IENOFRJPUPTEMI-UHFFFAOYSA-N |
SMILES | C1(C(O)=O)CC(=O)C1 |
Abamectin manufacturer
BTC pharm India
VGS SYNTHESIS PRIVATE LIMITED
Vardhaman P Golechha
JSK Chemicals
Avra Laboratories Pvt Ltd
Stereokem Pvt Ltd
Rivashaa Agrotech Biopharma Pvt. Ltd.
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