8-Boc-3,8-diaza-bicyclo(3.2.1)octane

HCID 15740908CAS 149771-44-8

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Grundinformationen

Standard-SMILES: CC(C)(C)OC(=O)N1C2CCC1CNC2
InChIKey: HNINFCBLGHCFOJ-UHFFFAOYSA-N
Summenformel: C11H20N2O2
Durchschnittliche Molmasse: 212,29 g/mol
Monoisotopische Masse: 212,15247788

Namen und Bezeichner

Bevorzugter Name: 8-Boc-3,8-diaza-bicyclo(3.2.1)octane
IUPAC: tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate
Englischer Name: 8-Boc-3,8-diaza-bicyclo[3.2.1]octane
Summenformel: C11H20N2O2
Molmasse: 212.29

Namen und Synonyme

8-Boc-3,8-diaza-bicyclo[3.2.1]octane3,8-Diazabicyclo[3.2.1]octane-8-carboxylic acid, 1,1-dimethylethyl ester8-Boc-3,8-diaza-bicyclo(3.2.1)octane3,8-Diazabicyclo(3.2.1)octane-8-carboxylic acid, 1,1-dimethylethyl esterRefChem:547652815-968-7149771-44-8tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate8-Boc-3,8-diazabicyclo[3.2.1]octaneMFCD17016708C11H20N2O21,1-dimethylethyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate

Weitere Namen anzeigen

(1R,5S)-tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylatetert-Butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylatelateEOS-621778-BOC-3,8-DIAZA1H-Imidazole-4-carboxaldehyde,4-methyl-

8-t-butoxycarbonyl-3,8-diazabicyclo[3.2.1]octaneSCHEMBL178638orb3144371DTXSID60577768HNINFCBLGHCFOJ-UHFFFAOYSA-N3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid tert-butyl esterMFCD04115137TYD-03712

Datenbank-Bezeichner

CAS: 149771-44-8
PubChem CID: 15740908
DTXSID: DTXSID60577768
EC Number: 815-968-7
Nikkaji: J1.659.869K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,1
Polarare Oberfläche (TPSA): 41,6 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 15
Formalladung: 0
Komplexität: 248

Physikochemische Eigenschaften

Siedepunkt: 295.4 · 295.4±15.0 °C(Predicted)
Dichte: 1.076 · 1.076±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
pka: 9.53 · 9.53±0.20(Predicted)
Aggregatzustand: solid
Farbe: White to off-white
InChI: InChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-8-4-5-9(13)7-12-6-8/h8-9,12H,4-7H2,1-3H3
InChIKey: HNINFCBLGHCFOJ-UHFFFAOYSA-N
SMILES: C12N(C(OC(C)(C)C)=O)C(CC1)CNC2

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P317, P302+P352, P304+P317, P304+P340, P305+P351+P338, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Sicherheitsdaten

hs_code: 2933599590

Chemie und Industrie

Anwendungen

Verwendentert-Butyl 3,8-Diazabicyclo[3.2.1]octane-8-carboxylate is used in preparation of isoquinolinone derivatives and pharmaceutical compounds thereof for prevention or treatment of poly(ADP-ribose)polymerase-1 (PARP-1)-associated diseases.