tert-Butyl 4-oxo-3,4-dihydropyridine-1(2H)-carboxylate

HCID 22495568

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Grundinformationen

CAS: 325486-45-1
Standard-SMILES: CC(C)(C)OC(=O)N1C=CC(=O)CC1
InChIKey: HUBLTIMZFCYNES-UHFFFAOYSA-N
Summenformel: C10H15NO3
Durchschnittliche Molmasse: 197,23 g/mol
Monoisotopische Masse: 197,10519334

Namen und Bezeichner

Bevorzugter Name: tert-Butyl 4-oxo-3,4-dihydropyridine-1(2H)-carboxylate
IUPAC: tert-butyl 4-oxo-2,3-dihydropyridine-1-carboxylate
Englischer Name: 4-Oxo-3,4-dihydro-2H-pyridine-1-carboxylic acid tert-butyl ester
Summenformel: C10H15NO3
Molmasse: 197.23

Namen und Synonyme

tert-Butyl 4-oxo-3,4-dihydropyridine-1(2H)-carboxylateDTXSID30626191RefChem:1099565DTXCID70576944325486-45-1tert-butyl 4-oxo-2,3-dihydropyridine-1-carboxylate4-Oxo-3,4-dihydro-2H-pyridine-1-carboxylic acid tert-butyl esterMFCD084374784-Oxo-3,4-dihydro-2H-pyridine-1-carboxylicacid tert-butyl ester1-Boc-4-oxo-2,3-dihydropyridine1-Boc-2,3-dihydropyridin-4(1H)-oneEN300-729578

Weitere Namen anzeigen

tert-Butyl 4-oxo-3,4-dihydropyridine-1(2H)4-Oxo-1,2,3,4-tetrahydropyridine, N-BOC protected1-(tert-Butoxycarbonyl)-1,2,3,4-tetrahydropyridin-4-onetert-Butyl 1,4,5,6-tetrahydro-4-oxopyridine-1-carboxylate1(2H)-Pyridinecarboxylic acid, 3,4-dihydro-4-oxo-, 1,1-diMethylethyl ester

tert-Butyl4-oxo-3,4-dihydropyridine-1(2H)-carboxylateFT-0686117A875588SCHEMBL2600437HUBLTIMZFCYNES-UHFFFAOYSA-NTERT-BUTYL 4-OXO-1,2,3,4-TETRAHYDROPYRIDINE-1-CARBOXYLATEAKOS006289859AC-37326

Datenbank-Bezeichner

CAS: 325486-45-1
PubChem CID: 22495568
DTXSID: DTXSID30626191
EC Number: 803-430-4

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,7
Polarare Oberfläche (TPSA): 46,6 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 276

Physikochemische Eigenschaften

Schmelzpunkt: 53 · 53-54℃
Siedepunkt: 286.3 · 286.3±33.0 °C(Predicted)
Dichte: 1.13 · 1.130±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Aggregatzustand: solid
pka: -4.15 · -4.15±0.20(Predicted)
Farbe: white
InChI: InChI=1S/C10H15NO3/c1-10(2,3)14-9(13)11-6-4-8(12)5-7-11/h4,6H,5,7H2,1-3H3
InChIKey: HUBLTIMZFCYNES-UHFFFAOYSA-N
SMILES: C1N(C(OC(C)(C)C)=O)C=CC(=O)C1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H411 (95.1%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P264+P265, P273, P280, P305+P351+P338, P337+P317, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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.