Spiro[1-azabicyclo[2.2.2]octane-3,2'-oxirane]

HCID 10313174CAS 41353-91-7

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Grundinformationen

Standard-SMILES: C1CN2CCC1C1(CO1)C2
InChIKey: TYCHQBRUARUTCL-UHFFFAOYSA-N
Summenformel: C8H13NO
Durchschnittliche Molmasse: 139,19 g/mol
Monoisotopische Masse: 139,09971404

Namen und Bezeichner

Bevorzugter Name: Spiro[1-azabicyclo[2.2.2]octane-3,2'-oxirane]
IUPAC: spiro[1-azabicyclo[2.2.2]octane-3,2'-oxirane]
Englischer Name: 1'-azaspiro[oxirane-2,3'-bicyclo[2.2.2]octane]
Summenformel: C8H13NO
Molmasse: 139.2

Namen und Synonyme

Spiro[1-azabicyclo[2.2.2]octane-3,2'-oxirane]DTXSID00437958Spiro(1-azabicyclo(2.2.2)octane-3,2'-oxirane)RefChem:888799DTXCID70388781111-446-141353-91-71'-Azaspiro[oxirane-2,3'-bicyclo[2.2.2]octane]4-AZASPIRO[BICYCLO[2.2.2]OCTANE-2,2'-OXIRANE]MFCD11655994spiro[4-azabicyclo[2.2.2]octane-2,2'-oxirane]3-Methylenequinuclidine epoxide

Weitere Namen anzeigen

3-Methylenequinuclidine oxideSpiro[1-azabicyclo[2.2.2]octane-3,2'-oxirane1'-Azaspiro[oxirane-2,3'-bicyclo[2.2.2]octane(1'S,2R,4'S)-1'-azaspiro[oxirane-2,3'-bicyclo[2.2.2]octane]

5U45K48FGZSCHEMBL1640666TYCHQBRUARUTCL-UHFFFAOYSA-NSpiro(oxirane-3,3'-quinuclidine)Spiro[oxirane-2,3'-quinuclidine]CS-B0310STK727121AKOS005530248

Datenbank-Bezeichner

CAS: 41353-91-7
PubChem CID: 10313174
DTXSID: DTXSID00437958
UNII: 5U45K48FGZ
EC Number: 111-446-1
Nikkaji: J134.975I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,3
Polarare Oberfläche (TPSA): 15,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 10
Formalladung: 0
Komplexität: 163

Physikochemische Eigenschaften

Siedepunkt: 211.3 · 211.3±13.0 °C(Predicted)
Dichte: 1.17 · 1.17±0.1 g/cm3(Predicted)
pka: 10.43 · 10.43±0.20(Predicted)
Aggregatzustand: solid
InChI: 1S/C8H13NO/c1-3-9-4-2-7(1)8(5-9)6-10-8/h7H,1-6H2
InChIKey: TYCHQBRUARUTCL-UHFFFAOYSA-N
SMILES: N12CC3(C(CC2)CC1)OC3

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P272, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, P391, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: WGK 3
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Aquatic Chronic 1Eye Irrit. 2Skin Irrit. 2Skin Sens. 1

Chemie und Industrie

Anwendungen · 1 Eintrag

Beschreibung1'-Azaspiro[oxirane-2,3'-bicyclo[2.2.2]octane] (also known as Spiro[oxirane-2,3'-quinuclidine]) is a key intermediate in the synthesis of Mequitazine. Mequitazine is an antihistamine preparation, commonly used to treat bronchial asthma, allergic rhinitis, urticaria, and pruritus associated with dermatological conditions (eczema, dermatitis, pruritus).