CAS 452339-73-0 (5R)-5-(2,2-Dimethyl-4H-1,3-benzodioxin-6-yl)-1,3-oxazolidin-2-one (HCID 10933894)

이름 및 식별자

우선 이름: (5R)-5-(2,2-Dimethyl-4H-1,3-benzodioxin-6-yl)-1,3-oxazolidin-2-one
IUPAC: (5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-1,3-oxazolidin-2-one
영어명: 2-Oxazolidinone, 5-(2,2-diMethyl-4H-1,3-benzodioxin-6-yl)-, (5R)-
분자식: C13H15NO4
분자량: 249.26

이름 및 동의어

452339-73-0(5R)-5-(2,2-Dimethyl-4H-1,3-benzodioxin-6-yl)-1,3-oxazolidin-2-oneRefChem:69620807-351-6(R)-5-(2,2-dimethyl-4H-benzo[d][1,3]dioxin-6-yl)oxazolidin-2-oneVilanterol Impurity 29MFCD213629682-Oxazolidinone, 5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-, (5R)-(R)-5-(2,2-Dimethyl-4H-1,3-benzodioxin-6-yl)-1,3-oxazolidin-2-one(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxazolidinone(5R)-2-Oxazolidinone, 5-(2,2-diMethyl-4H-1,3-benzodioxin-6-yl)Vilanterol internate 1

이름 더 보기

Vilanterol Impurity 74(5R)-2-Oxazolidinone, 5-(2,2-diMethyl-4H-1,3-benzodioxin-6-y...(R)-5-(2,2-Dimethyl-4H-benzo[d][1,3]dioxin-6-yl)-2-oxazolidinone

6QWT6YYP3FSCHEMBL925446BNKY020-VT04JUEBDVANOFZMMX-NSHDSACASA-NDTXSID601164190CS-M2588AKOS027339713AC-30866

데이터베이스 식별자

CAS: 452339-73-0
PubChem CID: 10933894
DTXSID: DTXSID601164190
UNII: 6QWT6YYP3F
EC Number: 807-351-6

물성

구조 계산 물성

XLogP: 1.4
극성 표면적: 56.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 18
형식 전하: 0
복잡도: 344

물리화학적 성질

녹는점: 160 · 160 - 163°C
끓는 점: 489.6 · 489.6±45.0 °C(Predicted)
밀도: 1.223 · 1.223±0.06 g/cm3(Predicted)
저장 조건: -20 °C · Inert atmosphere,Store in freezer, under -20°C
용해도: 클로로포름(소량으로 용해), 메탄올(약간 용해됨)
산도 계수 (pKa): 12.29 · 12.29±0.40(Predicted)
물리적 상태: 고체
색상: 흰색에서 황백색까지
InChI: InChI=1S/C13H15NO4/c1-13(2)16-7-9-5-8(3-4-10(9)18-13)11-6-14-12(15)17-11/h3-5,11H,6-7H2,1-2H3,(H,14,15)/t11-/m0/s1
InChIKey: JUEBDVANOFZMMX-NSHDSACASA-N
SMILES: O1[C@H](C2=CC=C3OC(C)(C)OCC3=C2)CNC1=O

안전 및 규제

GHS 분류

GHS Classification · 6건

This chemical does not meet GHS hazard criteria for 25% (1 of 4) of reports.

Danger

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (25%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 4 reports by companies.；There are 2 notifications provided by 3 of 4 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 (50%)；Skin Irrit. 2 (50%)；Eye Dam. 1 (25%)；Eye Irrit. 2 (50%)；STOT SE 3 (50%)

안전 데이터

신호 어: Warning
유해·위험 문구: 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H302

화학 및 산업

응용 분야 · 1건

용도(5R)-5-(2,2-diMethyl-4H-1,3-benzodioxin-6-yl)-2-Oxazolidinone (2-Oxazolidinone, 5-(2,2-diMethyl-4H-1,3-benzodioxin-6-yl)-, (5R)-) is a reagent applied in the preparation of alkyl-linked di-phenyl aminoalcohols as long-acting β2 adrenergic receptor agonist. It is used as an antedrug.