tert-Butyl 6-Oxa-3-azabicyclo(3.1.0)hexane-3-carboxylate

HCID 10103880

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Grundinformationen

CAS: 114214-49-2
Standard-SMILES: CC(C)(C)OC(=O)N1CC2OC2C1
InChIKey: NXZIGGBPLGAPTI-UHFFFAOYSA-N
Summenformel: C9H15NO3
Durchschnittliche Molmasse: 185,22 g/mol
Monoisotopische Masse: 185,10519334

Namen und Bezeichner

Bevorzugter Name: tert-Butyl 6-Oxa-3-azabicyclo(3.1.0)hexane-3-carboxylate
IUPAC: tert-butyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
Englischer Name: 3-Boc-6-oxa-3-aza-bicyclo[3.1.0]hexane
Summenformel: C9H15NO3
Molmasse: 185.22

Namen und Synonyme

114214-49-2tert-butyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylateDTXSID90435605tert-Butyl 6-Oxa-3-azabicyclo(3.1.0)hexane-3-carboxylateRefChem:383708DTXCID40386431676-408-3NXZIGGBPLGAPTI-UHFFFAOYSA-N3-Boc-6-oxa-3-aza-bicyclo[3.1.0]hexane6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylic acid tert-butyl esterMFCD086914073-Boc-6-oxa-3-azabicyclo[3.1.0]hexane

Weitere Namen anzeigen

SW-39SWF-39VOSA-011o[3.1.0]hexane3-Boc-6-oxa-3-azabicycLN-Boc-6-Oxa-3-azabicyclo[3.1.0]hexane1-(tert-Butoxycarbonyl)-3,4-epoxypyrrolidine

6-Oxa-3-aza-bicyclo[3.1.0]hexane-3-carboxylic acid tert-butyl ester6-Oxa-3-azabicyclo[3.1.0]hexane-3-carboxylic acid, 1,1-dimethylethyl estertert-Butyl6-Oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate3-Boc-6-oxa-3-aza-bicyclotert-Butyl 6-oxa-3-aza-bicyclo[3.1.0]hexane-3-carboxylateN-boc-3,4-epoxypyrrolidine1-Boc-3,4-epoxypyrrolidineSCHEMBL376518

Datenbank-Bezeichner

CAS: 114214-49-2
PubChem CID: 10103880
DTXSID: DTXSID90435605
EC Number: 676-408-3
Nikkaji: J693.431E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,6
Polarare Oberfläche (TPSA): 42,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 13
Formalladung: 0
Komplexität: 224

Physikochemische Eigenschaften

Siedepunkt: 252.7 · 252.7±33.0 °C(Predicted)
Dichte: 1.181 · 1.181±0.06 g/cm3(Predicted)
Brechungsindex: 1.46 to · 1.4600 to 1.4640
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: powder to lump to clear liquid
pka: -0.98 · -0.98±0.20(Predicted)
Farbe: White or Colorless to Light yellow
InChI: InChI=1S/C9H15NO3/c1-9(2,3)13-8(11)10-4-6-7(5-10)12-6/h6-7H,4-5H2,1-3H3
InChIKey: NXZIGGBPLGAPTI-UHFFFAOYSA-N
SMILES: C12C(O1)CN(C(OC(C)(C)C)=O)C2

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (40%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+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 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (40%)

Sicherheitsdaten

hs_code: 2934999090
hazard_class: IRRITANT

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden6-Oxa-3-azabicyclo[3.1.0]hexane-3-carboxylic Acid tert-Butyl Ester, can be used as an intermediate in the synthesis of pharmaceutical products including inhibitors and anticancer compounds. It is used in the synthesis of chiral pyrrolidine Inhibitors with the ability to bind to Neuronal Nitric Oxide Synthase.