5-(2,2-Dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxazolidinone, (A+-)-

HCID 21867078

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基本情報

CAS: 452340-96-4
標準SMILES: CC1(C)OCc2cc(C3CNC(=O)O3)ccc2O1
InChIKey: JUEBDVANOFZMMX-UHFFFAOYSA-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: 5-(2,2-Dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxazolidinone, (A+-)-
IUPAC: 5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-1,3-oxazolidin-2-one
英語名: 5-(2,2-diMethyl-4H-benzo[d][1,3]dioxin-6-yl)oxazolidin-2-one
分子式: C13H15NO4
分子量: 249.26

名称と別名

452340-96-4N2C4SH86LDRefChem:10723535-(2,2-Dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxazolidinone, (A+-)-5-(2,2-Dimethyl-4H-benzo[d][1,3]dioxin-6-yl)oxazolidin-2-one5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-1,3-oxazolidin-2-oneVilanterol Impurity 215-(2,2-Dimethyl-4H-1,3-benzo[d][1,3]dioxin-6-yl)oxazolidin-2-one(5R)-2-Oxazolidinone, 5-(2,2-diMethyl-4H-1,3-benzodioxin-6-yl)5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-OxazolidinoneSCHEMBL2007504JUEBDVANOFZMMX-UHFFFAOYSA-N

名称をさらに表示

(R,S)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-1,3-oxazolidin-2-one

SB44215DA-05743DB-242161CS-00092662-Oxazolidinone, 5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)oxazolidin-2-one5-(2,2-dimethyl-2,4-dihydro-1,3-benzodioxin-6-yl)-1,3-oxazolidin-2-one5-(2,2-Dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxazolidinone, (+/-)-

データベース識別子

CAS: 452340-96-4

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

沸点: 489.569 · 489.569±45.00 °C(Press: 760.00 Torr)(predicted)
比重(密度): 1.223 · 1.223±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
酸解離定数(Pka): 12.293 · 12.293±0.40(predicted)

化学と産業

応用分野

使用5-(2,2-Dimethyl-4H-1,3-benzo[d][1,3]dioxin-6-yl)oxazolidin-2-one is a vilanterol impurity and a reagent for preparation of f conjugate of G-protein coupled receptor binding ligand and nucleic acid molecules.