モルホリン-3-オン

3-Morpholinone

HCID 66953

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 109-11-5
標準SMILES: O=C1COCCN1
InChIKey: VSEAAEQOQBMPQF-UHFFFAOYSA-N
分子式: C4H7NO2
平均分子量: 101.1 g/mol
単同位体質量: 101.04767847

名称と識別子

優先名称: 3-Morpholinone
IUPAC: morpholin-3-one
現地名: モルホリン-3-オン
英語名: morpholin-3-one
分子式: C4H7NO2
分子量: 101.1

名称と別名

Morpholin-3-one3-MorpholinoneEINECS 203-647-9DTXSID3074444NSC 11688RefChem:94983DTXCID1033115203-647-9109-11-53-KetomorpholineMFCD00631009morpholinone

名称をさらに表示

モルホリン-3-オン3-モルホリノンmorpholine-3-onein-3-on3-morpholoneJACS-109-11-5Morpholin-3-on3-morpholineone

V6P29M33NGNSC-116883-oxomorpholine3-oxo-morpholineNSC11688UNII-V6P29M33NGSCHEMBL28804SCHEMBL28805

データベース識別子

CAS: 109-11-5
PubChem CID: 66953
DTXSID: DTXSID3074444
UNII: V6P29M33NG
EC Number: 203-647-9
Nikkaji: J193.575E

物性

構造計算による物性

XLogP: -0.8
極性表面積: 38.3 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: 7
形式電荷: 0
複雑度: 81

物理化学的性質

融点: 103 to · 103.0 to 107.0 °C
沸点: 142 °C/7mmHg · 142°C/7mmHg(lit.)
比重(密度): 1.122 · 1.122±0.06 g/cm3(Predicted)
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: soluble in Methanol
外見: powder to crystal
酸解離定数(Pka): 14.37 · 14.37±0.20(Predicted)
色: White to Almost white
InChI: InChI=1S/C4H7NO2/c6-4-3-7-2-1-5-4/h1-3H2,(H,5,6)
InChIKey: VSEAAEQOQBMPQF-UHFFFAOYSA-N
SMILES: N1CCOCC1=O
CAS データベース: 109 · 109-11-5(CAS DataBase Reference)
EPAの化学物質情報: 3 · 3-Morpholinone (109-11-5)

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 66.2% (104 of 157) of all reports.

Danger

H302 (33.1%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (26.8%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (26.1%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H318 (31.8%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (26.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 157 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 104 of 157 reports by companies.；There are 8 notifications provided by 53 of 157 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (33.1%)；Skin Irrit. 2 (26.8%)；Skin Sens. 1 (26.1%)；Eye Dam. 1 (31.8%)；STOT SE 3 (26.1%)

安全データ

hs_code: 29349990
safety_code: 24/25

化学と産業

応用分野 · 1 件

説明3-ketomorpholine is also known as morpholin-3-one. It is useful pharmacological intermediate. Recent studies have shown that some morpholin-3-one derivatives could effectively cause cell cycle arrest at G1 phase, increase the levels of P53 and Fas, and induce A549 cell apoptosis in lung cancer. This indicates it might be a useful tool for elucidating the molecular mechanism of lung cancer cell apoptosis and might also be potential anti-cancer drugs. Some of its derivatives have been proven to be useful for the prevention and treatment of arteriosclerosis and hypertriglyceridemia.