Benzyl 4-formylpiperidine-1-carboxylate

HCID 2776272CAS 138163-08-3

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Grundinformationen

Standard-SMILES: O=CC1CCN(C(=O)OCc2ccccc2)CC1
InChIKey: ZJQMLJFHCKTCSF-UHFFFAOYSA-N
Summenformel: C14H17NO3
Durchschnittliche Molmasse: 247,29 g/mol
Monoisotopische Masse: 247,1208434

Namen und Bezeichner

Bevorzugter Name: Benzyl 4-formylpiperidine-1-carboxylate
IUPAC: benzyl 4-formylpiperidine-1-carboxylate
Englischer Name: 4-Formyl-N-Cbz-piperidine
Summenformel: C14H17NO3
Molmasse: 247.29

Namen und Synonyme

138163-08-3benzyl 4-formylpiperidine-1-carboxylateDTXSID203799424-formylpiperidine-1-carboxylic acid benzyl esterRefChem:566687DTXCID30330968672-377-54-Formyl-N-Cbz-piperidine1-Cbz-4-Piperidinecarboxaldehyde1-Cbz-4-Piperidine Carboxaldehydebenzyl 4-formyltetrahydro-1(2h)-pyridinecarboxylaten-cbz-piperidine-4-carbaldehyde

Weitere Namen anzeigen

CAS:138163-08-3BUTTPARK 92\50-591-Z-4-formylpiperidineCbz-4-forMyl-piperidineN-CBZ-4-FORMYLPIPERIDINE1-Cbz-4-forMyl-piperidine

MFCD013178061-PIPERIDINECARBOXYLIC ACID, 4-FORMYL-, PHENYLMETHYL ESTER4-formyl-piperidine-1-carboxylic acid benzyl esterN-benzyloxycarbonyl-4-formylpiperidineAKOS015836786BENZYL 4-FORMYL-1-PIPERIDINECARBOXYLATE4-formyl-piperidine-1-carboxylic acid, benzyl ester1-(Benzyloxycarbonyl)-4-piperidinecarboxaldehyde

Datenbank-Bezeichner

CAS: 138163-08-3
PubChem CID: 2776272
DTXSID: DTXSID20379942
EC Number: 672-377-5
Nikkaji: J2.633.042D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 46,6 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 4
Schwere Atome: 18
Formalladung: 0
Komplexität: 279

Physikochemische Eigenschaften

Siedepunkt: 384.5 · 384.5±42.0 °C(Predicted)
Dichte: 1.22 g/ml · 1.22g/ml
storage temp.: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
Aggregatzustand: liquid
pka: -2.18 · -2.18±0.40(Predicted)
Farbe: Clear, beige
InChI: InChI=1S/C14H17NO3/c16-10-12-6-8-15(9-7-12)14(17)18-11-13-4-2-1-3-5-13/h1-5,10,12H,6-9,11H2
InChIKey: ZJQMLJFHCKTCSF-UHFFFAOYSA-N
SMILES: N1(C(OCC2=CC=CC=C2)=O)CCC(C=O)CC1
CAS Datenbank: 138163 · 138163-08-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (88.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, 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 44 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (88.6%)

Sicherheitsdaten

hs_code: 29333990
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36/37/39-24/25

Chemie und Industrie

Anwendungen

Verwenden4-Formyl-N-Cbz-piperidine is a useful reagent for the preparation of pyrimidinyltetrahydropyridoindoles as estrogen receptor degrading PROTACs.