tert-Butyl 4-oxopiperidine-1-carboxylate

HCID 735900CAS 79099-07-3

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Grundinformationen

Standard-SMILES: CC(C)(C)OC(=O)N1CCC(=O)CC1
InChIKey: ROUYFJUVMYHXFJ-UHFFFAOYSA-N
Summenformel: C10H17NO3
Durchschnittliche Molmasse: 199,25 g/mol
Monoisotopische Masse: 199,1208434

Namen und Bezeichner

Bevorzugter Name: tert-Butyl 4-oxopiperidine-1-carboxylate
IUPAC: tert-butyl 4-oxopiperidine-1-carboxylate
Englischer Name: N-(tert-Butoxycarbonyl)-4-piperidone
Summenformel: C10H17NO3
Molmasse: 199.25

Namen und Synonyme

tert-Butyl 4-Oxopiperidine-1-carboxylateRefChem:894119616-664-579099-07-31-Boc-4-piperidoneN-Boc-4-piperidonen-(tert-butoxycarbonyl)-4-piperidone1-t-boc-4-piperidone1-boc-piperidin-4-onen-tert-butoxycarbonyl-4-piperidoneMFCD00151800Boc-4-piperidone

Weitere Namen anzeigen

N-BOC-PIPERIDONEN-tert-butyloxycarbonylpiperidin-4-oneN-BOC-4-PIPERIDINONE

1-(tert-Butoxycarbonyl)-4-piperidoneN-BOC-piperidin-4-one1-Boc-4-piperidinone1-tert-Butoxycarbonylpiperidin-4-one4-oxo-piperidine-1-carboxylic acid tert-butyl estertert-Butyl 4-oxo-1-piperidinecarboxylatetert-butyl 4-oxopiperidinecarboxylate1-(TERT-BUTOXYCARBONYL)-4-OXOPIPERIDINE

Datenbank-Bezeichner

CAS: 79099-07-3
PubChem CID: 735900
DTXSID: DTXSID60352875
UNII: KEX4ZX3CGQ
EC Number: 616-664-5
Nikkaji: J305.985E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,6
Polarare Oberfläche (TPSA): 46,6 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 232

Experimentelle und physikochemische Eigenschaften

DrugsDEA NFLIS-Drug Category -> Fentanyl and Fentanyl-related

Physikochemische Eigenschaften

Schmelzpunkt: 73 · 73-77 °C (lit.)
Siedepunkt: 336.77 °C · 336.77°C (rough estimate)
Dichte: 1.1249 · 1.1249 (rough estimate)
Brechungsindex: 1.461 · 1.4610 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: Methanol
Aggregatzustand: Crystalline Powder
pka: -1.58 · -1.58±0.20(Predicted)
Farbe: White to slightly yellow
Wasserlöslichkeit: slightly soluble
BRN: 3650236 · 3650236
InChI: InChI=1S/C10H17NO3/c1-10(2,3)14-9(13)11-6-4-8(12)5-7-11/h4-7H2,1-3H3
InChIKey: ROUYFJUVMYHXFJ-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCC(=O)CC1
CAS Datenbank: 79099 · 79099-07-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 30.8% (4 of 13) of reports.

Warning

H302 (30.8%): 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 13 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 1 Eintrag

List I Chemical: A chemical specified by regulation that, in addition to legitimate uses, is used in manufacturing a controlled substance in violation of the Act and is important to the manufacture of a controlled substance. (21 eCFR 1310.02)

Hazard Classes and CategoriesAcute Tox. 4 (30.8%)

Sicherheitsdaten

wgk: 3
hs_code: 29333990
risk_code: 36/38-22-36/37/38-20/21/22
hazard_code: Xn,Xi
safety_code: 37/39-26-36-24/25
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Verwendung und Herstellung

DEA Listed Chemicals · 2 Einträge

1-boc-4-piperidone (tert-butyl 4-oxopiperidine-1-carboxylate) and its salts

A chemical specified by regulation that, in addition to legitimate uses, is used in manufacturing a controlled substance in violation of the Act and is important to the manufacture of a controlled substance. (21 eCFR 1310.02)

Anwendungen

Verwenden1-Boc-4-piperidone is used as a pharmaceutical intermediate. It is involved in the preparation of 1-piperidin-4-yl-substituted butyro- and valerolactams.