CAS 23761-23-1 3-Oxocyclobutane-1-carboxylic acid (HCID 4913358)

名称と識別子

優先名称: 3-Oxocyclobutane-1-carboxylic acid
IUPAC: 3-oxocyclobutane-1-carboxylic acid
現地名: 3-オキソシクロブタンカルボン酸
英語名: 3-Oxocyclobutanecarboxylic acid
分子式: C5H6O3
分子量: 114.1

名称と別名

3-oxocyclobutane-1-carboxylic AcidRefChem:504706639-432-53-oxocyclobutanecarboxylic acid23761-23-13-oxo-Cyclobutanecarboxylic acid3-Oxo-CyclobutanecarboxylicacidMFCD00100900C5H6O3(3-OXOCYCLOBUTYL)CARBOXYLIC ACIDCyclobutanecarboxylic acid, 3-oxo-F2124-0041

名称をさらに表示

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-oxocyclobutane-1,1-dicarboxylic acid3-OxocycLIFLAB-BB F2124-00411-Carboxy-3-oxocyclobutane3-Oxocyclobutanecarboxylic3-Oxocyclobutanecarboxyli...Oxocyclobutanecarboxylic acid

3-oxocyclobutane-1-carboxylic acid;3-oxocyclobutane-1-carboxylic acid3-Oxo-1-cyclobutanecarboxylic acid3-Oxocyclobutanecarboxylicacidcyclobutanone-3-carboxylic acid3-Oxocylobutanecarboxylic acidSCHEMBL3014953-oxocyclobutane carboxylic acidDTXSID20406767

データベース識別子

CAS: 23761-23-1
PubChem CID: 4913358
DTXSID: DTXSID20406767
EC Number: 639-432-5
Nikkaji: J2.873.806D

物性

構造計算による物性

XLogP: -0.8
極性表面積: 54.4 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 8
形式電荷: 0
複雑度: 131

物理化学的性質

融点: 69 · 69-70℃
沸点: 296 °C · 296°C
比重(密度): 1.431 · 1.431
闪点: 147 °C · 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 · 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 · 23761-23-1(CAS DataBase Reference)

化学的性質

化学的特性White solid

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 4.3% (2 of 46) of reports.

Danger

H302 (89.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationStatus: Active Update: 10-05-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/27734

Hazard Classes and CategoriesAcute Tox. 4 (89.1%)

安全データ

wgk: WGK 3
tsca: No
hs_code: 29189900
risk_code: 22
hazard_code: Xn
safety_code: 26-37-60
Hazard Classifications: Acute Tox. 4 Oral
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

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.

使用3-Oxocyclobutanecarboxylic Acid (cas# 23761-23-1) is a compound useful in organic synthesis.

調製方法 · 1 件

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.