1-tert-Butyloxycarbonyl-3-bromo-4-oxopiperidine

HCID 10683970

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Grundinformationen

CAS: 188869-05-8
Standard-SMILES: CC(C)(C)OC(=O)N1CCC(=O)C(Br)C1
InChIKey: RGWGRRBHQUREDE-UHFFFAOYSA-N
Summenformel: C10H16BrNO3
Durchschnittliche Molmasse: 278,14 g/mol
Monoisotopische Masse: 277,03135547

Namen und Bezeichner

Bevorzugter Name: 1-tert-Butyloxycarbonyl-3-bromo-4-oxopiperidine
IUPAC: tert-butyl 3-bromo-4-oxopiperidine-1-carboxylate
Englischer Name: 3-BROMO-4-OXO-PIPERIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
Summenformel: C10H16BrNO3
Molmasse: 278.14

Namen und Synonyme

1-TERT-BUTYLOXYCARBONYL-3-BROMO-4-OXOPIPERIDINERefChem:436779692-215-7188869-05-8tert-butyl 3-bromo-4-oxopiperidine-1-carboxylateN-Boc-3-bromo-4-oxopiperidine3-Bromo-4-Oxo-Piperidine-1-Carboxylic acid Tert-Butyl EsterTert-butyl 3-bromo-4-oxo-piperidine-1-carboxylate1-Piperidinecarboxylic acid, 3-bromo-4-oxo-, 1,1-dimethylethyl esterMFCD06738530N-BOC-3-BROMO-4-PIPERIDONEC10H16BrNO3

Weitere Namen anzeigen

Linagliptin Impurity 1931-PiperBUTTPARK 153\57-01N-Boc-3-bromo-4-piperid0ne1-Boc-3-bromo-4-oxopiperidine3-BROMO-4-OXO-PIPERIDINE-1-CARBOXYLIC ACID TER

1-tert-Butoxycarbonyl-3-bromo-4-oxopiperidine3-BROMO-4-OXOPIPERIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTERSCHEMBL166445DTXSID60443510RGWGRRBHQUREDE-UHFFFAOYSA-NAB1131AKOS015838312AB27321

Datenbank-Bezeichner

CAS: 188869-05-8
PubChem CID: 10683970
DTXSID: DTXSID60443510
EC Number: 692-215-7

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 46,6 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 15
Formalladung: 0
Komplexität: 272

Physikochemische Eigenschaften

Siedepunkt: 333.3 · 333.3±42.0 °C(Predicted)
Dichte: 1.422 · 1.422±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C(protect from light)
Aggregatzustand: solid
pka: -3.35 · -3.35±0.40(Predicted)
Farbe: White
InChI: InChI=1S/C10H16BrNO3/c1-10(2,3)15-9(14)12-5-4-8(13)7(11)6-12/h7H,4-6H2,1-3H3
InChIKey: RGWGRRBHQUREDE-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCC(=O)C(Br)C1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+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 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.