3-オキソシクロブタンカルボン酸

化学名:3-オキソシクロブタンカルボン酸

英語名:3-Oxocyclobutanecarboxylic acid

CBNumberCB0111483

MFC5H6O3

MW114.1

别名

3-オキソシクロブタンカルボン酸

(3-オキソシクロブチル)カルボン酸

3-オキソシクロブタンカルボン酸物理性質

融点	69-70℃
沸点	296°C
比重(密度)	1.431
闪点	147°C
貯蔵温度	Keep in dark place,Sealed in dry,Room Temperature
外見	個体
酸解離定数(Pka)	4.35±0.20(Predicted)
色	オフホワイト
水溶解度	水にわずかに溶ける。
InChI	InChI=1S/C5H6O3/c6-4-1-3(2-4)5(7)8/h3H,1-2H2,(H,7,8)
InChIKey	IENOFRJPUPTEMI-UHFFFAOYSA-N
SMILES	C1(C(O)=O)CC(=O)C1
CAS データベース	23761-23-1(CAS DataBase Reference)

安全性情報

危険有害性情報のコード(GHS)

外観
白色～うすい黄褐色、結晶性粉末～粉末
説明
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.
化学的特性
White solid
使用
3-Oxocyclobutanecarboxylic Acid (cas# 23761-23-1) is a compound useful in organic synthesis.
主な応用
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.
製造方法
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.
Synthesis Reference(s)
The Journal of Organic Chemistry, 53, p. 3841, 1988 DOI: 10.1021/jo00251a033