tert-butyl N-(4-oxocyclohexyl)carbamate

HCID 1512535

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Grundinformationen

CAS: 179321-49-4
Standard-SMILES: CC(C)(C)OC(=O)NC1CCC(=O)CC1
InChIKey: WYVFPGFWUKBXPZ-UHFFFAOYSA-N
Summenformel: C11H19NO3
Durchschnittliche Molmasse: 213,27 g/mol
Monoisotopische Masse: 213,13649347

Namen und Bezeichner

Bevorzugter Name: tert-butyl N-(4-oxocyclohexyl)carbamate
IUPAC: tert-butyl N-(4-oxocyclohexyl)carbamate
Englischer Name: 4-N-Boc-aminocyclohexanone
Summenformel: C11H19NO3
Molmasse: 213.27

Namen und Synonyme

tert-butyl N-(4-oxocyclohexyl)carbamateRefChem:896166672-405-6179321-49-4N-4-Boc-aminocyclohexanonetert-Butyl (4-oxocyclohexyl)carbamate4-N-Boc-Aminocyclohexanone4-(boc-amino)cyclohexanonetert-butyl 4-oxocyclohexylcarbamateMFCD00798168Carbamic acid, N-(4-oxocyclohexyl)-, 1,1-dimethylethyl ester(4-oxocyclohexyl)carbamic acid tert-butyl ester

Weitere Namen anzeigen

BOC-4-AMINOCYCLOHEXANONE4-N-Boc-Aminocyclohexanone44-N-BOC-4-AMINOCYCLOHEXANONEN-T-BOC-4-AMINOCYCLOHEXANONE

(4-oxo-cyclohexyl)-carbamic acid tert-butyl ester4-(N-BOC-AMINO)CYCLOHEXANONE4-(TERT-BUTOXYCARBONYLAMINO)CYCLOHEXANONEN-Boc-4-Aminocyclohexanone1,1-dimethylethyl (4-oxocyclohexyl)carbamateF2167-1221(tert-butoxy)-N-(4-oxocyclohexyl)carboxamidetert-butyl(4-oxocyclohexyl)carbamate

Datenbank-Bezeichner

CAS: 179321-49-4
PubChem CID: 1512535
DTXSID: DTXSID30363711
ChEMBL: CHEMBL4925068
UNII: MES9E9C4NR
EC Number: 672-405-6
Nikkaji: J2.234.040I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,2
Polarare Oberfläche (TPSA): 55,4 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 15
Formalladung: 0
Komplexität: 245

Physikochemische Eigenschaften

Schmelzpunkt: 114 · 114-118℃
Siedepunkt: 335.9 · 335.9±31.0 °C(Predicted)
Dichte: 1.06 · 1.06±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 12.19 · 12.19±0.20(Predicted)
Farbe: White to Almost white
InChI: InChI=1S/C11H19NO3/c1-11(2,3)15-10(14)12-8-4-6-9(13)7-5-8/h8H,4-7H2,1-3H3,(H,12,14)
InChIKey: WYVFPGFWUKBXPZ-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)NC1CCC(=O)CC1
CAS Datenbank: 179321 · 179321-49-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H400 (95.2%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

P273, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesAquatic Acute 1 (95.2%)

Sicherheitsdaten

wgk: 3
ridadr: UN 3077 9 / PGIII
hs_code: 29242990
risk_code: 36/37/38-50
hazard_code: Xi,N
hazard_note: Irritant
safety_code: 26-36/37/39-61
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Aquatic Acute 1

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden4-N-Boc-aminocyclohexanone is a chemical that inhibits the proliferation of cancer cells in vitro. It also has an antiproliferative effect on fibroblast cells, which may be due to its ability to inhibit protein synthesis and induce cell death by apoptosis.It can also be used for the preparation of photoresponsive polymers that are used in drug delivery systems.