4-Acetyl-piperidine-1-carboxylic acid tert-butyl ester

HCID 10987983CAS 206989-61-9

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Grundinformationen

Standard-SMILES: CC(=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: HNVBBNZWMSTMAZ-UHFFFAOYSA-N
Summenformel: C12H21NO3
Durchschnittliche Molmasse: 227,3 g/mol
Monoisotopische Masse: 227,15214353

Namen und Bezeichner

Bevorzugter Name: 4-Acetyl-piperidine-1-carboxylic acid tert-butyl ester
IUPAC: tert-butyl 4-acetylpiperidine-1-carboxylate
Englischer Name: 4-Acetyl-piperidine-1-carboxylic acid tert-butyl ester
Summenformel: C12H21NO3
Molmasse: 227.3

Namen und Synonyme

4-Acetyl-Piperidine-1-Carboxylic Acid Tert-Butyl Ester1-PIPERIDINECARBOXYLIC ACID, 4-ACETYL-, 1,1-DIMETHYLETHYL ESTERRefChem:517337696-477-3206989-61-9Tert-butyl 4-acetylpiperidine-1-carboxylateN-Boc-4-acetylpiperidine1-Boc-4-acetylpiperidineMFCD084376551-N-BOC-4-ACETYLPIPERIDINEN-Boc-4-acetyl piperidineN-Boc-4-Acetypiperidine

Weitere Namen anzeigen

1-Boc-4-acetyLZanubrutinib Impurity 6Zanubrutinib impurity-221-BOC-4-ACETYL-PIPERIDINE-N-Boc-4-Acetylpiperidine1-BOC-ESTER4-ACETYL-PIPERIDINE

PB12523tert-butyl4-acetylpiperidine-1-carboxylate1,1-dimethylethyl 4-acetyl-1-piperidinecarboxylate4-acetylpiperidine-1-carboxylic acid tert-butyl esterN-Boc-4AM20090165tert-butyl 4-ethanoylpiperidine-1-carboxylateN-Boc-4-Acetyl-piperidine

Datenbank-Bezeichner

CAS: 206989-61-9
PubChem CID: 10987983
DTXSID: DTXSID30450938
EC Number: 696-477-3
Nikkaji: J1.531.828G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,3
Polarare Oberfläche (TPSA): 46,6 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 16
Formalladung: 0
Komplexität: 272

Physikochemische Eigenschaften

Siedepunkt: 312.4 · 312.4±35.0 °C(Predicted)
Dichte: 1.052 · 1.052±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: -2.23 · -2.23±0.40(Predicted)
Aggregatzustand: solid
InChI: InChI=1S/C12H21NO3/c1-9(14)10-5-7-13(8-6-10)11(15)16-12(2,3)4/h10H,5-8H2,1-4H3
InChIKey: HNVBBNZWMSTMAZ-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCC(C(C)=O)CC1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (75%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 4 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. 3 (75%)

Sicherheitsdaten

ridadr: UN 2811 6.1 / PGIII
hs_code: 2933399990
risk_code: 25
hazard_code: T
safety_code: 45
hazard_class: IRRITANT
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 Oral