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

HCID 10933894

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Grundinformationen

CAS: 452339-73-0
Standard-SMILES: CC1(C)OCc2cc([C@@H]3CNC(=O)O3)ccc2O1
InChIKey: JUEBDVANOFZMMX-NSHDSACASA-N
Summenformel: C13H15NO4
Durchschnittliche Molmasse: 249,26 g/mol
Monoisotopische Masse: 249,10010796

Namen und Bezeichner

Bevorzugter Name: (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
Englischer Name: 2-Oxazolidinone, 5-(2,2-diMethyl-4H-1,3-benzodioxin-6-yl)-, (5R)-
Summenformel: C13H15NO4
Molmasse: 249.26

Namen und Synonyme

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

Weitere Namen anzeigen

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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,4
Polarare Oberfläche (TPSA): 56,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 18
Formalladung: 0
Komplexität: 344

Physikochemische Eigenschaften

Schmelzpunkt: 160 · 160 - 163°C
Siedepunkt: 489.6 · 489.6±45.0 °C(Predicted)
Dichte: 1.223 · 1.223±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
Löslichkeit: Chloroform (Sparingly), Methanol (Slightly)
pka: 12.29 · 12.29±0.40(Predicted)
Aggregatzustand: Solid
Farbe: White to Off-White
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

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

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.

Gefahrenhinweise

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

Sicherheitsdaten

Alarmwort: Warnung
Gefahrenhinweise: Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H302

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden(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.