3,3-ジメチルグルタルイミド

4,4-Dimethylpiperidine-2,6-dione

HCID 14292CAS 1123-40-6

部分構造検索類似構造を探す

基本情報

標準SMILES: CC1(C)CC(=O)NC(=O)C1
InChIKey: YUJCWMGBRDBPDL-UHFFFAOYSA-N
分子式: C7H11NO2
平均分子量: 141.17 g/mol
単同位体質量: 141.07897859

概要

structure in first source

名称と識別子

優先名称: 4,4-Dimethylpiperidine-2,6-dione
IUPAC: 4,4-dimethylpiperidine-2,6-dione
現地名: 3,3-ジメチルグルタルイミド
英語名: 3,3-Dimethylglutarimide
分子式: C7H11NO2
分子量: 141.17

名称と別名

4,4-Dimethylpiperidine-2,6-dioneRefChem:4855853,3-Dimethylglutarimide1123-40-62,6-Piperidinedione, 4,4-dimethyl-4,4-Dimethyl-2,6-piperidinedioneGLUTARIMIDE, 3,3-DIMETHYL-beta,beta-DimethylglutarimideMFCD00006671NSC 581944,6-piperidinedioneBRN 0111981

名称をさらに表示

3,3-ジメチルグルタルイミド4,4-ジメチルピペリジン-2,6-ジオンβ,β-ジメチルグルタルイミド4,4-ジメチル-2,6-ピペリジンジオン3，3ジメチルグルタルイミド3,3‐ジメチルグルタルイミドGEPI-0043,3-dimethyl-glutarimid3,3-Dimethylglutarimide >3,3-Dimethylglutarimide,99%BETA-BETA-DIMETHYL GLUTARIMIDE4,4-Dimethyl-2,6-dioxopiperidine

.beta.,.beta.-Dimethylglutarimide2, 4,4-dimethyl-4,4-dimethyl-piperidine-2,6-dione5S2HK9A9UMNCIOpen2_002161CHEMBL5561250NSC-58194NSC-99206

データベース識別子

CAS: 1123-40-6
PubChem CID: 14292
DTXSID: DTXSID7074454
ChEMBL: CHEMBL5561250
UNII: 5S2HK9A9UM
EC Number: 214-373-4
Nikkaji: J122.009H

物性

構造計算による物性

XLogP: 0.2
極性表面積: 46.2 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 10
形式電荷: 0
複雑度: 166

物理化学的性質

融点: 144 · 144-146 °C (lit.)
沸点: 258.21 °C · 258.21°C (rough estimate)
比重(密度): 1.1522 · 1.1522 (rough estimate)
屈折率: 1.5026 · 1.5026 (estimate)
貯蔵温度: Inert atmosphere,Room Temperature
外見: powder to crystal
酸解離定数(Pka): 11.81 · 11.81±0.40(Predicted)
色: White to Almost white
水溶解度: 水に溶ける。
BRN: 111981 · 111981
InChI: InChI=1S/C7H11NO2/c1-7(2)3-5(9)8-6(10)4-7/h3-4H2,1-2H3,(H,8,9,10)
InChIKey: YUJCWMGBRDBPDL-UHFFFAOYSA-N
SMILES: N1C(=O)CC(C)(C)CC1=O
CAS データベース: 1123 · 1123-40-6(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2,6-Piperidinedione, 4,4-dimethyl-(1123-40-6)
EPAの化学物質情報: 3 · 3,3-Dimethylglutarimide (1123-40-6)

化学的性質

化学的特性white to white-grey crystalline powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (88.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 4 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 (88.6%)

安全データ

wgk: 2
rtecs: MA4348000
ridadr: 2811
hs_code: 29251995
risk_code: 22-36/37/38-43
hazard_code: Xn,Xi
safety_code: 26-36/37-22
hazard_class: 6.1(b)
packing_group: III
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用3,3'-dimethylglutarimide were used as the barbital subsitutes. 3,3-di-methyl-glutarimide is involved formation of the heterodimer.

調製方法

純化方法Recrystallise the imide from hot H2O or EtOH [Arnett & Harrelson J Am Chem Soc 109 809 1987]. [Beilstein 21 H 391, 21 I 331, 21 II 309, 21 III/IV 4601, 21/9 V 592.]