Benzyl 3-oxopiperazine-1-carboxylate

HCID 736777

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Grundinformationen

CAS: 78818-15-2
Standard-SMILES: O=C1CN(C(=O)OCc2ccccc2)CCN1
InChIKey: BAHFPJFBMJTOPU-UHFFFAOYSA-N
Summenformel: C12H14N2O3
Durchschnittliche Molmasse: 234,25 g/mol
Monoisotopische Masse: 234,10044231

Namen und Bezeichner

Bevorzugter Name: Benzyl 3-oxopiperazine-1-carboxylate
IUPAC: benzyl 3-oxopiperazine-1-carboxylate
Englischer Name: BENZYL 3-OXOPIPERAZINE-1-CARBOXYLATE
Summenformel: C12H14N2O3
Molmasse: 234.25

Namen und Synonyme

78818-15-2benzyl 3-oxopiperazine-1-carboxylateDTXSID60353100RefChem:566646DTXCID70304163626-722-14-Benzyloxycarbonyl-2-piperazinone4-Benzyloxycarbonylpiperazin-2-one1-Cbz-3-oxopiperazineMFCD001739241-Piperazinecarboxylic acid, 3-oxo-, phenylmethyl ester4-Benzyloxycarbonyl-2-oxopiperazine

Weitere Namen anzeigen

BUTTPARK 32\04-694-CBZ-PIPERAZINONEN-CBZ-PIPERAZINONE4-Z-PIPERAZIN-2-ONEN'-Z-PIPERAZIN-2-ONEN-CARBOXYBENZYLOXYPIPERAZINONE

phenylmethyl 3-oxopiperazinecarboxylateMixCom3_0000333-Oxopiperazine-1-carboxylic acid benzyl ester4-benyloxycarbonylpiperazin-2-one1-Z-3-oxopiperazinebenzyl 3-oxo-1-piperazinecarboxylateAKOS005069579SB12580

Datenbank-Bezeichner

CAS: 78818-15-2
PubChem CID: 736777
DTXSID: DTXSID60353100
EC Number: 626-722-1
Nikkaji: J1.375.822K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,7
Polarare Oberfläche (TPSA): 58,6 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 17
Formalladung: 0
Komplexität: 287

Physikochemische Eigenschaften

Schmelzpunkt: 118 · 118-120°C
Siedepunkt: 459.8 · 459.8±45.0 °C(Predicted)
Dichte: 1.243 · 1.243±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
Aggregatzustand: powder to crystal
pka: 14.98 · 14.98±0.20(Predicted)
Farbe: White to Orange to Green
InChI: 1S/C12H14N2O3/c15-11-8-14(7-6-13-11)12(16)17-9-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,13,15)
InChIKey: BAHFPJFBMJTOPU-UHFFFAOYSA-N
SMILES: O=C1CN(CCN1)C(=O)OCc2ccccc2
CAS Datenbank: 78818 · 78818-15-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.