1-Tert-butyl 4-ethyl piperidine-1,4-dicarboxylate

HCID 2758812

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Grundinformationen

CAS: 142851-03-4
Standard-SMILES: CCOC(=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: MYHJCTUTPIKNAT-UHFFFAOYSA-N
Summenformel: C13H23NO4
Durchschnittliche Molmasse: 257,33 g/mol
Monoisotopische Masse: 257,16270822

Namen und Bezeichner

Bevorzugter Name: 1-Tert-butyl 4-ethyl piperidine-1,4-dicarboxylate
IUPAC: 1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate
Englischer Name: Ethyl N-Boc-piperidine-4-carboxylate
Summenformel: C13H23NO4
Molmasse: 257.33

Namen und Synonyme

1-tert-butyl 4-ethyl piperidine-1,4-dicarboxylateRefChem:436668629-436-5142851-03-4Ethyl N-Boc-piperidine-4-carboxylateethyl n-boc-4-piperidinecarboxylateMFCD017639981-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate1-boc-piperidine-4-carboxylic acid ethyl ester1,4-Piperidinedicarboxylic acid, 1-(1,1-dimethylethyl) 4-ethyl esterEthyl 1-tert-Butoxycarbonylpiperidine-4-carboxylateEthyl 1-(tert-butoxycarbonyl)-4-piperidinecarboxylate

Weitere Namen anzeigen

N-BOC-4-CARBETHOXY PIPERIDINEEthyl-N-BOC-4-Piperidine-4-CarboxylatecalboxylateBUTTPARK 153\33-501-Boc-piperidine-4-carboxyL

Ethyl 1-(tert-Butyloxycarbonyl)isonipecotate1-boc-isonipecotic acid ethyl esterO1-tert-butyl O4-ethyl piperidine-1,4-dicarboxylate1-(tert-butyl) 4-ethyl piperidine-1,4-dicarboxylate1-(1,1-dimethylethyl) 4-ethyl 1,4-piperidinedicarboxylateethyl n-boc-isonipecotatePiperidine-1,4-dicarboxylic acid 1-tert-butyl ester 4-ethyl esterethyl 1-boc-piperidine-4-carboxylate

Datenbank-Bezeichner

CAS: 142851-03-4
PubChem CID: 2758812
DTXSID: DTXSID20374497
ChEMBL: CHEMBL3181993
UNII: 5G4JM9GPU2
EC Number: 629-436-5
Nikkaji: J1.745.648B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 55,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 5
Schwere Atome: 18
Formalladung: 0
Komplexität: 301

Physikochemische Eigenschaften

Siedepunkt: 120 · 120-135 °C/0.5 mmHg
Dichte: 1.046 g/mL · 1.046 g/mL at 25 °C
Brechungsindex: 20 · n20/D 1.458
Flammpunkt: 230 °F · >230 °F
storage temp.: 2 · Inert atmosphere,2-8°C
Löslichkeit: Chloroform, Ethyl Acetate
pka: -2.23 · -2.23±0.40(Predicted)
Aggregatzustand: Liquid
Farbe: Clear colorless to pale yellow
InChI: InChI=1S/C13H23NO4/c1-5-17-11(15)10-6-8-14(9-7-10)12(16)18-13(2,3)4/h10H,5-9H2,1-4H3
InChIKey: MYHJCTUTPIKNAT-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCC(C(OCC)=O)CC1
CAS Datenbank: 142851 · 142851-03-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 2.2% (1 of 46) of reports.

Danger

H302 (89.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+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 46 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (89.1%)

Sicherheitsdaten

wgk: 3
hs_code: 29333990
risk_code: 22-37/38-41
hazard_code: Xn
safety_code: 26-39
hazard_class: IRRITANT
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenEthyl N-Boc-piperidine-4-carboxylate is used as a reagent to synthesize 3-amino-1-(5-indanyloxy)-2-propanol derivatives as sodium channel blockers to treat stroke patients. Ethyl N-Boc-piperidine-4-carboxylate is also used as a reagent to prepare inhibitors of tumour necrosis factor alpha-converting enzyme.