tert-Butyl 4-oxopiperidine-1-carboxylate
Grundinformationen
- CAS
79099-07-3- 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-Boc-4-piperidinone1-t-boc-4-piperidoneBoc-4-piperidonen-tert-butoxycarbonyl-4-piperidone1-boc-piperidin-4-one
Weitere Namen anzeigen
N-BOC-PIPERIDONEN-tert-butyloxycarbonylpiperidin-4-oneN-BOC-4-PIPERIDINONE
MFCD001518001-(tert-Butoxycarbonyl)-4-piperidoneN-BOC-piperidin-4-one1-tert-Butoxycarbonylpiperidin-4-one4-oxo-piperidine-1-carboxylic acid tert-butyl estertert-butyl 4-oxopiperidinecarboxylatetert-Butyl 4-oxo-1-piperidinecarboxylate1-(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 Ų
- 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
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
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
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)
REACH registered substance: tert-butyl 4-oxopiperidine-1-carboxylate (EC: 616-664-5)
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
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.
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