CAS 138647-49-1 Tert-butyl 4-(trifluoromethanesulfonyloxy)-1,2,3,6-tetrahydropyridine-1-carboxylate (HCID 10991161)

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Grundinformationen

CAS: 138647-49-1
Standard-SMILES: CC(C)(C)OC(=O)N1CC=C(OS(=O)(=O)C(F)(F)F)CC1
InChIKey: WUBVEMGCQRSBBT-UHFFFAOYSA-N
Summenformel: C11H16F3NO5S
Durchschnittliche Molmasse: 331,31 g/mol
Monoisotopische Masse: 331,07012827

Namen und Bezeichner

Bevorzugter Name: Tert-butyl 4-(trifluoromethanesulfonyloxy)-1,2,3,6-tetrahydropyridine-1-carboxylate
IUPAC: tert-butyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
Englischer Name: 1-(tertbutoxycarbonyl)-1,2,3,6-tetrahydropyridin-4-yltrifluoromethanesulfonate
Summenformel: C11H16F3NO5S
Molmasse: 331.31

Namen und Synonyme

tert-butyl 4-(trifluoromethanesulfonyloxy)-1,2,3,6-tetrahydropyridine-1-carboxylateRefChem:893906689-280-9138647-49-1tert-Butyl 4-(((trifluoromethyl)sulfonyl)oxy)-5,6-dihydropyridine-1(2H)-carboxylateTert-butyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate1-(tert-Butoxycarbonyl)-1,2,3,6-tetrahydropyridin-4-yl trifluoromethanesulfonateMFCD099978581(2H)-Pyridinecarboxylic acid, 3,6-dihydro-4-[[(trifluoromethyl)sulfonyl]oxy]-, 1,1-dimethylethyl esterN-Boc-4-Trifluoromethanesulfonyloxy-3,6-dihydro-2H-pyridine1(2H)-Pyridinecarboxylicacid, 3,6-dihydro-4-[[(trifluoromethyl)sulfonyl]oxy]-, 1,1-dimethylethyl estertert-butyl 4-(trifluoromethylsulfonyloxy)-5,6-dihydropyridine-1(2H)-carboxylate

Weitere Namen anzeigen

1(2H)-Pyridinecarboxylic ...1-Boc-1,2,3,6-tetrahydropyridin-4-Tert-butyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2h-pyr1-Boc-4-(trifluoromethylsulfonyloxy)-5,6-dihydro-2H-pyridine

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,3
Polarare Oberfläche (TPSA): 81,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 8
Frei drehbare Bindungen: 4
Schwere Atome: 21
Formalladung: 0
Komplexität: 528

Physikochemische Eigenschaften

Siedepunkt: 361.2 · 361.2±42.0 °C(Predicted)
Dichte: 1.4 · 1.40±0.1 g/cm3(Predicted)
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
pka: -3.55 · -3.55±0.40(Predicted)
Aggregatzustand: solid
Farbe: Beige
InChI: InChI=1S/C11H16F3NO5S/c1-10(2,3)19-9(16)15-6-4-8(5-7-15)20-21(17,18)11(12,13)14/h4H,5-7H2,1-3H3
InChIKey: WUBVEMGCQRSBBT-UHFFFAOYSA-N
SMILES: C1N(C(OC(C)(C)C)=O)CC=C(OS(C(F)(F)F)(=O)=O)C1
CAS Datenbank: 138647 · 138647-49-1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (83.3%): Harmful if swallowed [Warning Acute toxicity, oral]

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 6 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.