tert-Butyl 3-oxo-8-azabicyclo(3.2.1)octane-8-carboxylate

HCID 2794767CAS 185099-67-6

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Grundinformationen

Standard-SMILES: CC(C)(C)OC(=O)N1C2CCC1CC(=O)C2
InChIKey: MENILFUADYEXNU-UHFFFAOYSA-N
Summenformel: C12H19NO3
Durchschnittliche Molmasse: 225,28 g/mol
Monoisotopische Masse: 225,13649347

Namen und Bezeichner

Bevorzugter Name: tert-Butyl 3-oxo-8-azabicyclo(3.2.1)octane-8-carboxylate
IUPAC: tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
Englischer Name: N-Boc-Nortropinone
Summenformel: C12H19NO3
Molmasse: 225.28

Namen und Synonyme

185099-67-6tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylateDTXSID30383393tert-Butyl 3-oxo-8-azabicyclo(3.2.1)octane-8-carboxylateRefChem:383430DTXCID40334417626-467-6N-Boc-nortropinoneN-(tert-Butoxycarbonyl)nortropinoneN-Boc-4-Nortropinone8-Boc-8-azabicyclo[3.2.1]octan-3-oneMFCD00673779

Weitere Namen anzeigen

BOC-NTPCAS:185099-67-6N-Boc-NotropinoneN-BOC-NOROROPINONERARECHEM EM WB 0263

Boc-nortropinonet-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate3-Oxo-8-aza-bicyclo[3.2.1]octane-8-carboxylic acid tert-butyl ester3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylic acid tert-butyl estertert-Butyl 3-oxo-8-azaicyclo[3.2.1]octane-8-carboxylateSCHEMBL413300(1R)-tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylateAKOS004910704

Datenbank-Bezeichner

CAS: 185099-67-6
PubChem CID: 2794767
DTXSID: DTXSID30383393
EC Number: 626-467-6
Nikkaji: J1.584.622D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,2
Polarare Oberfläche (TPSA): 46,6 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 16
Formalladung: 0
Komplexität: 303

Physikochemische Eigenschaften

Schmelzpunkt: 70 · 70-74 °C
Siedepunkt: 325.8 · 325.8±35.0 °C(Predicted)
Dichte: 1.139 · 1.139±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: -1.65 · -1.65±0.20(Predicted)
Farbe: Off-White
InChI: InChI=1S/C12H19NO3/c1-12(2,3)16-11(15)13-8-4-5-9(13)7-10(14)6-8/h8-9H,4-7H2,1-3H3
InChIKey: MENILFUADYEXNU-DTORHVGOSA-N
SMILES: C12N(C(OC(C)(C)C)=O)C(CC1)CC(=O)C2
CAS Datenbank: 185099 · 185099-67-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H315 (91.2%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 34 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.