CAS 130250-54-3 1-Tert-butyl 3-ethyl piperidine-1,3-dicarboxylate (HCID 357727)

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Grundinformationen

CAS: 130250-54-3
Standard-SMILES: CCOC(=O)C1CCCN(C(=O)OC(C)(C)C)C1
InChIKey: YCXCRFGBFZTUSU-UHFFFAOYSA-N
Summenformel: C13H23NO4
Durchschnittliche Molmasse: 257,33 g/mol
Monoisotopische Masse: 257,16270822

Namen und Bezeichner

Bevorzugter Name: 1-Tert-butyl 3-ethyl piperidine-1,3-dicarboxylate
IUPAC: 1-O-tert-butyl 3-O-ethyl piperidine-1,3-dicarboxylate
Englischer Name: Ethyl 1-Boc-3-piperidinecarboxylate
Summenformel: C13H23NO4
Molmasse: 257.33

Namen und Synonyme

1-tert-butyl 3-ethyl piperidine-1,3-dicarboxylateRefChem:436632623-370-0130250-54-3Ethyl 1-Boc-3-piperidinecarboxylateEthyl N-Boc-piperidine-3-carboxylateMFCD04116274Ethyl N-Boc-3-piperidinecarboxylate1-O-tert-butyl 3-O-ethyl piperidine-1,3-dicarboxylate1-Boc-3-piperidinecarboxylate ethyl esterethyl-1-Boc-3-piperidinecarboxylateEthyl 1-(tert-Butoxycarbonyl)-3-piperidinecarboxylate

Weitere Namen anzeigen

BOC-DL-NIPC-OETBOC-DL-PIC(3)-OETBOC-DL-PIC(3)-EOT1-BOC-ETHYL NIPECOTATEEthyl 1-Boc-nipecotateN-BOC S-ethyl nipecotateEthyl N-Boc-DL-nipecotate1-Boc-3-piperidinecarboxyLBOC-DLChemicalbook-PIC(3)-EOT

AKOS016339934PS-5172Piperidine-1,3-dicarboxylic acid 1-tert-butyl ester 3-ethyl ester1-(1,1-Dimethylethyl) 3-ethyl 1,3-piperidinedicarboxylateEthyl (R)-N-Boc-piperidine-3-carboxylatetert-butyl 3-(ethoxycarbonyl)piperidinecarboxylateETHYL N-BOC-NIPECOTATEethyl-N-boc-n

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: 309

Physikochemische Eigenschaften

Schmelzpunkt: 31 · 31-35℃
Siedepunkt: 95 ℃/0.5mm · 95℃/0.5mm
Dichte: 1.077 · 1.077±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
Aggregatzustand: powder to lump
pka: -2.4 · -2.40±0.40(Predicted)
Farbe: White to Yellow to Orange
BRN: 3614917 · 3614917
InChI: InChI=1S/C13H23NO4/c1-5-17-11(15)10-7-6-8-14(9-10)12(16)18-13(2,3)4/h10H,5-9H2,1-4H3
InChIKey: YCXCRFGBFZTUSU-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCCC(C(OCC)=O)C1
CAS Datenbank: 130250 · 130250-54-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 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 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29333990
risk_code: 22-36-43-52
hazard_code: Xn
safety_code: 26
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Sens. 1

Chemie und Industrie

Anwendungen

VerwendenReactant for synthesis of:• ;GABAA receptor agonists1• ;Piperidine derivatives2• ;Selective TACE inhibitors3• ;HDL-elevating agents4• ;α-Sulfonyl hydroxamic acid derivatives5• ;chemicals in the Iboga-alkaloid family6