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

基本情報

CAS: 452339-73-0
標準SMILES: CC1(C)OCc2cc([C@@H]3CNC(=O)O3)ccc2O1
InChIKey: JUEBDVANOFZMMX-NSHDSACASA-N
分子式: C13H15NO4
平均分子量: 249.26 g/mol
単同位体質量: 249.10010796

名称と識別子

優先名称: (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
現地名: (5R)-5-(2,2-ジメチル-4H-1,3-ベンゾジオキシン-6-イル)-1,3-オキサゾリジン-2-オン
英語名: 2-Oxazolidinone, 5-(2,2-diMethyl-4H-1,3-benzodioxin-6-yl)-, (5R)-
分子式: C13H15NO4
分子量: 249.26

名称と別名

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

名称をさらに表示

(5R)-5-(2,2-ジメチル-4H-1,3-ベンゾジオキシン-6-イル)-1,3-オキサゾリジン-2-オン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

物性

構造計算による物性

XLogP: 1.4
極性表面積: 56.8 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 1
重原子数: 18
形式電荷: 0
複雑度: 344

物理化学的性質

融点: 160 · 160 - 163°C
沸点: 489.6 · 489.6±45.0 °C(Predicted)
比重(密度): 1.223 · 1.223±0.06 g/cm3(Predicted)
貯蔵温度: -20 °C · Inert atmosphere,Store in freezer, under -20°C
溶解性: クロロホルム（少量）、メタノール（少量）
酸解離定数(Pka): 12.29 · 12.29±0.40(Predicted)
外見: 個体
色: ホワイトからオフホワイト
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

安全と法規制

GHS分類

GHS Classification · 6 件

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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (50%)；Skin Irrit. 2 (50%)；Eye Dam. 1 (25%)；Eye Irrit. 2 (50%)；STOT SE 3 (50%)

安全データ

注意喚起語: 警告
危険有害性情報: コード危険有害性情報危険有害性クラス区分注意喚起語シンボル P コード H302

化学と産業

応用分野 · 1 件

使用(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.