Benzyl 4-oxopiperidine-1-carboxylate

HCID 643496CAS 19099-93-5

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Grundinformationen

Standard-SMILES: O=C1CCN(C(=O)OCc2ccccc2)CC1
InChIKey: VZOVOHRDLOYBJX-UHFFFAOYSA-N
Summenformel: C13H15NO3
Durchschnittliche Molmasse: 233,26 g/mol
Monoisotopische Masse: 233,10519334

Namen und Bezeichner

Bevorzugter Name: Benzyl 4-oxopiperidine-1-carboxylate
IUPAC: benzyl 4-oxopiperidine-1-carboxylate
Englischer Name: 1-Cbz-4-Piperidone
Summenformel: C13H15NO3
Molmasse: 233.26

Namen und Synonyme

benzyl 4-oxopiperidine-1-carboxylateBenzyl 4-oxo-1-piperidinecarboxylateRefChem:566693606-227-719099-93-51-Cbz-4-PiperidoneN-Benzyloxycarbonyl-4-piperidone1-Cbz-piperidin-4-onen-(benzyloxycarbonyl)-4-piperidone1-(Benzyloxycarbonyl)-4-piperidinoneMFCD00673144N-CBZ-4-piperidone

Weitere Namen anzeigen

1-CBZ-4-piperidinoneCbz-4-piperidone1-N-CBZ-4-PIPERIDONE1-CARBOBENZOXY-4-PIPERIDONEN-Cbz-piperidone

1-Z-4-Piperidone1-piperidinecarboxylic acid, 4-oxo-, phenylmethyl ester4-Oxo-1-piperidinecarboxylic Acid Benzyl EsterPIPERIDIN-4-ONE, N-CBZ PROTECTEDphenylmethyl 4-oxopiperidinecarboxylateN-Cbz-4-piperidinone1-BENZYLOXYCARBONYL-4-PIPERIDONEN-Cbz-piperid-4-one

Datenbank-Bezeichner

CAS: 19099-93-5
PubChem CID: 643496
DTXSID: DTXSID50349198
EC Number: 606-227-7
Nikkaji: J305.987A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,1
Polarare Oberfläche (TPSA): 46,6 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 17
Formalladung: 0
Komplexität: 274

Experimentelle und physikochemische Eigenschaften

DrugsDEA NFLIS-Drug Category -> New Drug

Physikochemische Eigenschaften

Schmelzpunkt: 38 · 38-41°C
Siedepunkt: 114 · 114-140 °C/0.25 mmHg (lit.)
Dichte: 1.172 g/mL · 1.172 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.542(lit.)
Flammpunkt: 110 °C · >110 °C
storage temp.: 2 · Sealed in dry,2-8°C
Löslichkeit: Chloroform, Dichloromethane, Ethyl Acetate, Methanol
pka: -1.63 · -1.63±0.20(Predicted)
Aggregatzustand: Solid or Lliquid
Wichte: 1.185 · 1.185
Farbe: White to pale yellow
BRN: 1533716 · 1533716
InChI: InChI=1S/C13H15NO3/c15-12-6-8-14(9-7-12)13(16)17-10-11-4-2-1-3-5-11/h1-5H,6-10H2
InChIKey: VZOVOHRDLOYBJX-UHFFFAOYSA-N
SMILES: N1(C(OCC2=CC=CC=C2)=O)CCC(=O)CC1
CAS Datenbank: 19099 · 19099-93-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (81.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, 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 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (81.2%)

Sicherheitsdaten

wgk: 3
hs_code: 29333990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 23-24/25-36-26-37/39
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Acute Tox. 4 OralAquatic Chronic 3

Chemie und Industrie

Anwendungen

VerwendenProtected piperidinone that can undergo interesting synthetic transformations including the Knoevenagel reaction,1 hetero-Diels-Alder reactions,2 and reactions to form N-(4-piperidinyl)oxindoles.3