1-(1,1-Dimethylethyl) 3-ethyl 4-oxo-1,3-piperidinedicarboxylate

HCID 6420876CAS 98977-34-5

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Grundinformationen

Standard-SMILES: CCOC(=O)C1CN(C(=O)OC(C)(C)C)CCC1=O
InChIKey: ABBVAMUCDQETDO-UHFFFAOYSA-N
Summenformel: C13H21NO5
Durchschnittliche Molmasse: 271,31 g/mol
Monoisotopische Masse: 271,14197277

Namen und Bezeichner

Bevorzugter Name: 1-(1,1-Dimethylethyl) 3-ethyl 4-oxo-1,3-piperidinedicarboxylate
IUPAC: 1-O-tert-butyl 3-O-ethyl 4-oxopiperidine-1,3-dicarboxylate
Englischer Name: N-Boc-3-carboethoxy-4-piperidone
Summenformel: C13H21NO5
Molmasse: 271.31

Namen und Synonyme

98977-34-5RefChem:4192181-(1,1-dimethylethyl) 3-ethyl 4-oxo-1,3-piperidinedicarboxylateN-Boc-3-Carboethoxy-4-piperidone1-tert-butyl 3-ethyl 4-oxopiperidine-1,3-dicarboxylateMFCD018621894-Oxo-piperidine-1,3-dicarboxylic acid 1-tert-butyl ester 3-ethyl ester1-O-tert-butyl 3-O-ethyl 4-oxopiperidine-1,3-dicarboxylateO1-tert-butyl O3-ethyl 4-oxopiperidine-1,3-dicarboxylate1-N-Boc-4-oxo-3-piperidinecarboxylic acid ethyl esterEthyl 1-tert-Butoxycarbonyl-4-oxo-3-piperidinecarboxylateEthyl 1-Boc-4-oxo-3-piperidinecarboxylate

Weitere Namen anzeigen

N-Boc-3-carboethoxy piperidone4-oxopiperidine-1,3-dicarboxyLN-Boc-3-Carboethxy-4-PiperidoneN-BOC-3-CARBETHOXY-4-PIPERIDONEN-Boc-3-carboethoxy-4-piperidon

1-tert-butoxycarbonyl-3-ethoxycarbonyl-4-piperidoneN-Boc-4-Oxo-3-piperidinecarboxylic acid ethyl esterEthyl N-Boc-4-oxopiperidine-3-carboxylateSCHEMBL183637DTXSID204235901-(1,1-Dimethylethyl) 3-ethyl 4-oxopiperidine-1,3-dicarboxylate4-oxopiperidine-1,3-dicarboxylic acid 1-tert-butyl 3-ethyl ester1-Boc-3-ethoxycarbonyl-4-piperidone

Datenbank-Bezeichner

CAS: 98977-34-5
PubChem CID: 6420876
DTXSID: DTXSID20423590
EC Number: 619-384-1
Nikkaji: J887.394A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,1
Polarare Oberfläche (TPSA): 72,9 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 5
Schwere Atome: 19
Formalladung: 0
Komplexität: 372

Physikochemische Eigenschaften

Schmelzpunkt: 62 to · 62.0 to 66.0 °C
Siedepunkt: 364.6 · 364.6±42.0 °C(Predicted)
Dichte: 1.152 · 1.152±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
pka: 11.08 · 11.08±0.20(Predicted)
Farbe: White to Yellow
InChI: InChI=1S/C13H21NO5/c1-5-18-11(16)9-8-14(7-6-10(9)15)12(17)19-13(2,3)4/h9H,5-8H2,1-4H3
InChIKey: ABBVAMUCDQETDO-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCC(=O)C(C(OCC)=O)C1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, 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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

ridadr: UN3259
hs_code: 29333990
risk_code: 36/38
safety_code: 36
hazard_class: 8

Chemie und Industrie

Anwendungen · 1 Eintrag

BeschreibungN-Boc-3-Carboethoxy-4-piperidone has several applications in scientific research. It is used as a biochemical reagent, a pharmaceutical intermediate, and a building block in organic synthesis. In biochemical research, N-Boc-3-Carboethoxy-4-piperidone can be a substrate for various enzymes, such as proteases and glycosidases. It can also be used as a starting material for synthesising various pharmaceuticals, such as antibiotics and anti-inflammatory drugs. Finally, it can be used as a building block in organic synthesis, as it can be used to synthesize various polymers and other organic compounds.