tert-Butyl 4,7-diazaspiro(2.5)octane-4-carboxylate

HCID 51358567

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Grundinformationen

CAS: 674792-08-6
Standard-SMILES: CC(C)(C)OC(=O)N1CCNCC12CC2
InChIKey: XNLYPHAMXHERHS-UHFFFAOYSA-N
Summenformel: C11H20N2O2
Durchschnittliche Molmasse: 212,29 g/mol
Monoisotopische Masse: 212,15247788

Namen und Bezeichner

Bevorzugter Name: tert-Butyl 4,7-diazaspiro(2.5)octane-4-carboxylate
IUPAC: tert-butyl 4,7-diazaspiro[2.5]octane-4-carboxylate
Englischer Name: 4-Boc-4,7-diazaspiro[2.5]octane
Summenformel: C11H20N2O2
Molmasse: 212.29

Namen und Synonyme

674792-08-6TERT-BUTYL 4,7-DIAZASPIRO[2.5]OCTANE-4-CARBOXYLATEDTXSID70680030tert-Butyl 4,7-diazaspiro(2.5)octane-4-carboxylateRefChem:383443DTXCID90630779852-205-74-Boc-4,7-diazaspiro[2.5]octane4,7-Diaza-spiro[2.5]octane-4-carboxylic acid tert-butyl esterMFCD08685932tert-butyl 5,8-diazaspiro[2.5]octane-8-carboxylate4,7-DIAZASPIRO[2.5]OCTANE-4-CARBOXYLIC ACID, 1,1-DIMETHYLETHYL ESTER

Weitere Namen anzeigen

4-Boc-4,7-diaza-spiro[2.5]octane - [D15265]tert-Butyl-4,7-diazaspiro[2.5]octan-4-carboxylatRisdiplam intermediate, tert-butyl 4,7-diazaspiro[2.5]octane-4-carboxylate

4-Boc-4,7-diaza-spiro[2.5]octane4,7-Diazaspiro[2.5]octane-4-carboxylic acid tert-butyl ester4UP9L6GY67SCHEMBL1044272XNLYPHAMXHERHS-UHFFFAOYSA-N4-Boc-47-diazaspiro[2.5]octaneCS-D0760AKOS016001373

Datenbank-Bezeichner

CAS: 674792-08-6
PubChem CID: 51358567
DTXSID: DTXSID70680030
UNII: 4UP9L6GY67
EC Number: 852-205-7

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,8
Polarare Oberfläche (TPSA): 41,6 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 15
Formalladung: 0
Komplexität: 266

Physikochemische Eigenschaften

Siedepunkt: 301.3 · 301.3±17.0 °C(Predicted)
Dichte: 1.1 · 1.10
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
Aggregatzustand: solid
pka: 10.17 · 10.17±0.20(Predicted)
InChI: InChI=1S/C11H20N2O2/c1-10(2,3)15-9(14)13-7-6-12-8-11(13)4-5-11/h12H,4-8H2,1-3H3
InChIKey: XNLYPHAMXHERHS-UHFFFAOYSA-N
SMILES: C1C2(CNCCN2C(OC(C)(C)C)=O)C1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, 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 5 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.