모르폴린-3-온

3-Morpholinone

HCID 66953CAS 109-11-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C1COCCN1
InChIKey: VSEAAEQOQBMPQF-UHFFFAOYSA-N
분자식: C4H7NO2
평균 분자량: 101.1 g/mol
단동위원소 질량: 101.04767847

이름 및 식별자

우선 이름: 3-Morpholinone
IUPAC: morpholin-3-one
현지명: 모르폴린-3-온
영어명: morpholin-3-one
분자식: C4H7NO2
분자량: 101.1

이름 및 동의어

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

이름 더 보기

모르폴린-3-온morpholine-3-onein-3-on3-morpholoneJACS-109-11-5Morpholin-3-on3-morpholineone

V6P29M33NGNSC-116883-oxomorpholine3-oxo-morpholineNSC11688UNII-V6P29M33NGSCHEMBL28804SCHEMBL28805

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: -0.8
극성 표면적: 38.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 7
형식 전하: 0
복잡도: 81

물리화학적 성질

녹는점: 103 to · 103.0 to 107.0 °C
끓는 점: 142 °C/7mmHg · 142°C/7mmHg(lit.)
밀도: 1.122 · 1.122±0.06 g/cm3(Predicted)
저장 조건: Inert atmosphere,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 14.37 · 14.37±0.20(Predicted)
색상: 흰색에서 거의 흰색
InChI: InChI=1S/C4H7NO2/c6-4-3-7-2-1-5-4/h1-3H2,(H,5,6)
InChIKey: VSEAAEQOQBMPQF-UHFFFAOYSA-N
SMILES: N1CCOCC1=O
EPA: 3 · 3-Morpholinone (109-11-5)

안전 및 규제

GHS 분류

GHS Classification · 6건

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.

유해성 정보

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%)

안전 데이터

HS 번호: 29349990
safety_code: 24/25

화학 및 산업

응용 분야 · 1건

개요3-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.