CAS 203661-69-2 Tert-butyl 2-oxo-7-azaspiro[3.5]nonane-7-carboxylate (HCID 11195798)

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Grundinformationen

CAS: 203661-69-2
Standard-SMILES: CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)C2
InChIKey: SIMIIXFMGJYGLR-UHFFFAOYSA-N
Summenformel: C13H21NO3
Durchschnittliche Molmasse: 239,31 g/mol
Monoisotopische Masse: 239,15214353

Namen und Bezeichner

Bevorzugter Name: Tert-butyl 2-oxo-7-azaspiro[3.5]nonane-7-carboxylate
IUPAC: tert-butyl 2-oxo-7-azaspiro[3.5]nonane-7-carboxylate
Englischer Name: tert-butyl 2-oxo-7-azaspiro[3.5]nonane-7-carboxylate
Summenformel: C13H21NO3
Molmasse: 239.31

Namen und Synonyme

203661-69-2Tert-butyl 2-oxo-7-azaspiro[3.5]nonane-7-carboxylateDTXSID90458399Tert-butyl 2-oxo-7-azaspiro(3.5)nonane-7-carboxylateRefChem:383255DTXCID20409218817-800-8MFCD121985522-OXO-7-AZASPIRO[3.5]NONANE-7-CARBOXYLATE TERT-BUTYL ESTER7-AZASPIRO[3.5]NONANE-7-CARBOXYLIC ACID, 2-OXO-, 1,1-DIMETHYLETHYL ESTER2-OXO-7-AZA-SPIRO[3.5]NONANE-7-CARBOXYLIC ACID TERT-BUTYL ESTER7-Boc-2-oxo-7-azaspiro[3.5]nonane

Weitere Namen anzeigen

2-Oxo-7-azaspiro[3.5]nonane-7-carboxylic acid tert-butyl esterate tert-butyL7-Boc-2-oxo-7-azaspiro[3....2-Oxo-7-azaspiro[3.5]nonane-7-carboxyL2-Oxo-7-Azaspiro[3.5]Nonane-7-Carboxylate7-Azaspiro[3.5]nonan-2-one, N-BOC protected7-tert-Butoxycarbonyl-7-azaspiro[3.5]nonan-2-one2-Oxo-7-Azaspiro[3.5]Nonane-7-tert-Butyl formate

SCHEMBL904136orb3176315SIMIIXFMGJYGLR-UHFFFAOYSA-NAKOS016000199N-Boc-2-oxo-7-azaspiro[3.5]nonane7-Boc-7-azaspiro[3.5]nonane-2-oneCS-W007836PB13513

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: 17
Formalladung: 0
Komplexität: 325

Physikochemische Eigenschaften

Schmelzpunkt: 55 · 55-56℃
Siedepunkt: 349 ℃ · 349℃
Dichte: 1.12 · 1.12
Flammpunkt: 165 ℃ · 165℃
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: solid
pka: -0.8 · -0.80±0.20(Predicted)
Farbe: Clear yellow
InChI: InChI=1S/C13H21NO3/c1-12(2,3)17-11(16)14-6-4-13(5-7-14)8-10(15)9-13/h4-9H2,1-3H3
InChIKey: SIMIIXFMGJYGLR-UHFFFAOYSA-N
SMILES: C1C2(CCN(C(OC(C)(C)C)=O)CC2)CC1=O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.