シクロヘキシルオキソ酢酸

alpha-Oxocyclohexaneacetic acid

HCID 78060CAS 4354-49-8

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)C(=O)C1CCCCC1
InChIKey: IMCSZGFLUYCDOG-UHFFFAOYSA-N
分子式: C8H12O3
平均分子量: 156.18 g/mol
単同位体質量: 156.07864424

名称と識別子

優先名称: alpha-Oxocyclohexaneacetic acid
IUPAC: 2-cyclohexyl-2-oxoacetic acid
現地名: シクロヘキシルオキソ酢酸
英語名: alpha-oxocyclohexaneacetic acid
分子式: C8H12O3
分子量: 156.18

名称と別名

2-cyclohexyl-2-oxoacetic acid4354-49-8alpha-Oxocyclohexaneacetic acid6FDP7R48PMEINECS 224-426-3DTXSID90195873CYCLOHEXANEACETIC ACID, .ALPHA.-OXO-Cyclohexaneacetic acid, alpha-oxo-RefChem:111362DTXCID30118364224-426-3MFCD01318468

名称をさらに表示

シクロヘキシルオキソ酢酸オキソシクロヘキシル酢酸α-オキソシクロヘキサン酢酸2-シクロヘキシル-2-オキソ酢酸Oxocyclohexylacetic acidCyclohexyloxoacetic acidα-Oxocyclohexaneacetic acidα-oxo-Cyclohexaneacetic acidCyclohexaneacetic acid,R-oxo-Cyclohexaneacetic acid, a-oxo-cyclohexaneacetic acid, α-oxo-

2-Cyclohexyl-2-oxo-acetic acidcyclohexyl(oxo)acetic acidcyclohexylglyoxylic acidUNII-6FDP7R48PM2-cyclohexyl-2-oxoaceticacid2-oxo-2-cyclohexylacetic acidSCHEMBL26501572-(Cyclohexyl)-2-oxoacetic acid

データベース識別子

CAS: 4354-49-8
PubChem CID: 78060
DTXSID: DTXSID90195873
UNII: 6FDP7R48PM
EC Number: 224-426-3
Nikkaji: J205.732H

物性

構造計算による物性

XLogP: 1.8
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: 2
重原子数: 11
形式電荷: 0
複雑度: 168

物理化学的性質

融点: 45 · 45-49 °C
沸点: 90 · 90-100 °C(Press: 0.5 Torr)
比重(密度): 1.18 · 1.180±0.06 g/cm3(Predicted)
貯蔵温度: 2 · Storage temp. 2-8°C
酸解離定数(Pka): 2.61 · 2.61±0.54(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

hs_code: 2918300090

化学と産業

応用分野 · 1 件

使用Oxocyclohexaneacetic Acid is used in preparation of substituted Bicyclic compounds as Farnesoid X receptor modulators. This compound can also be used for catalytic applications for green oxidation of alkenes to ketones and diketones. By preparing this compound as FKBP51 and FKBP52 inhibitors, it can be used to treat psychiatric disorders.

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