1-Benzyl 4-tert-butyl 2-methyl piperazine-1,2,4-tricarboxylate

HCID 4451965CAS 126937-42-6

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Grundinformationen

Standard-SMILES: COC(=O)C1CN(C(=O)OC(C)(C)C)CCN1C(=O)OCc1ccccc1
InChIKey: FUMOVDZJNXKHJM-UHFFFAOYSA-N
Summenformel: C19H26N2O6
Durchschnittliche Molmasse: 378,4 g/mol
Monoisotopische Masse: 378,17908655

Namen und Bezeichner

Bevorzugter Name: 1-Benzyl 4-tert-butyl 2-methyl piperazine-1,2,4-tricarboxylate
IUPAC: 1-O-benzyl 4-O-tert-butyl 2-O-methyl piperazine-1,2,4-tricarboxylate
Englischer Name: METHYL N-4-BOC-N-1-CBZ-2-PIPERAZINECARBOXYLATE
Summenformel: C19H26N2O6
Molmasse: 378.42

Namen und Synonyme

126937-42-61-Benzyl 4-tert-butyl 2-methyl piperazine-1,2,4-tricarboxylateDTXSID40403430RefChem:227878DTXCID70354284METHYL 4-BOC-1-CBZ-2-PIPERAZINECARBOXYLATEMethyl 4-N-Boc-1-N-Cbz-2-piperazine carboxylateMFCD03426296Methyl N-4-Boc-N-1-Cbz-2-piperazinecarboxylate1-O-benzyl 4-O-tert-butyl 2-O-methyl piperazine-1,2,4-tricarboxylateO1-Benzyl O4-tert-butyl O2-methyl piperazine-1,2,4-tricarboxylate1,2,4-Piperazinetricarboxylic acid, 4-(1,1-dimethylethyl) 2-methyl 1-(phenylmethyl) ester

Weitere Namen anzeigen

Methyl (±)-1-benzyloxycarbonyl-4-Boc-piperazine-2-carboxylate1-(Benzyloxycarbonyl)-2-(methoxycarbonyl)-4-(tert-butoxycarbonyl)-piperazineMethyl 1-(benzyloxycarbonyl)-4-(tert-butyloxycarbonyl)piperazine-2-carboxylate(2R)-piperazine-1,2,4-tricarboxylic acid O4-tert-butyl ester O2-methyl ester O1-(phenylmethyl) ester

FUMOVDZJNXKHJM-UHFFFAOYSA-NSCHEMBL12883451-benzyl 4-tert-butyl 2-methyl (2S)-piperazine-1,2,4-tricarboxylate4-N-Boc-1-N-CBZ-piperazine-2-carboxylic acid methyl ester1,2,4-Piperazinetricarboxylic acid,4-(1,1-dimethylethyl)2-methyl1-(phenylmethyl)ester,(2S)-AKOS022173208AB14815CS-W009752

Datenbank-Bezeichner

CAS: 126937-42-6
PubChem CID: 4451965
DTXSID: DTXSID40403430
EC Number: 681-205-8

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,2
Polarare Oberfläche (TPSA): 85,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 7
Schwere Atome: 27
Formalladung: 0
Komplexität: 539

Physikochemische Eigenschaften

Siedepunkt: 476.9 · 476.9±45.0 °C(Predicted)
Dichte: 1.214 · 1.214±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: -1.49 · -1.49±0.70(Predicted)

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 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.