1-tert-butyl 3-methyl (3S)-piperazine-1,3-dicarboxylate

HCID 1501855

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Grundinformationen

CAS: 314741-39-4
Standard-SMILES: COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CCN1
InChIKey: QUKAHFCVKNRRBU-QMMMGPOBSA-N
Summenformel: C11H20N2O4
Durchschnittliche Molmasse: 244,29 g/mol
Monoisotopische Masse: 244,14230712

Namen und Bezeichner

Bevorzugter Name: 1-tert-butyl 3-methyl (3S)-piperazine-1,3-dicarboxylate
IUPAC: 1-O-tert-butyl 3-O-methyl (3S)-piperazine-1,3-dicarboxylate
Englischer Name: (S)-4-N-Boc-piperazine-2-carboxylic acid methyl ester
Summenformel: C11H20N2O4
Molmasse: 244.29

Namen und Synonyme

314741-39-41-tert-butyl 3-methyl (3S)-piperazine-1,3-dicarboxylateDTXSID00363541RefChem:436634DTXCID503145881-(1,1-dimethylethyl) 3-methyl (3s)-1,3-piperazinedicarboxylate674-834-4(S)-1-N-BOC-PIPERAZINE-3-CARBOXYLIC ACID METHYL ESTER(S)-4-N-BOC-PIPERAZINE-2-CARBOXYLIC ACID METHYL ESTER(s)-1-tert-butyl 3-methyl piperazine-1,3-dicarboxylateMethyl (S)-4-Boc-piperazine-2-carboxylateMFCD04115326

Weitere Namen anzeigen

(S)-4-Boc-piperazine-2-carboxylic aMethyl (S)-1-Boc-piperazine-3-carboxylateS-1-Boc-piperazine-3-carboxylic acid Methyl ester(S)-N-Boc-3-piperazinecarboxylic acid Methyl ester(S)-tert-butyl methyl piperazine-1,3-dicarboxylate(S)-4-Boc-Piperazine-2-carboxylic acid methyl ester(S)-N4-BOC-PIPERAZINE-2-CARBOXYLIC ACID METHYL ESTER

1-O-tert-butyl 3-O-methyl (3S)-piperazine-1,3-dicarboxylate1-(tert-butyl) 3-methyl (S)-piperazine-1,3-dicarboxylate(S)-Piperazine-1,3-dicarboxylic acid 1-tert-butyl ester 3-methyl esterSCHEMBL24940QUKAHFCVKNRRBU-QMMMGPOBSA-NO1-tert-butyl O3-methyl (3S)-piperazine-1,3-dicarboxylateCS-D0653AKOS005258554

Datenbank-Bezeichner

CAS: 314741-39-4
PubChem CID: 1501855
DTXSID: DTXSID00363541
EC Number: 674-834-4

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,4
Polarare Oberfläche (TPSA): 67,9 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 4
Schwere Atome: 17
Formalladung: 0
Komplexität: 298

Physikochemische Eigenschaften

Siedepunkt: 321.3 · 321.3±37.0 °C(Predicted)
Dichte: 1.118 · 1.118±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
pka: 6.45 · 6.45±0.40(Predicted)
InChI: InChI=1S/C11H20N2O4/c1-11(2,3)17-10(15)13-6-5-12-8(7-13)9(14)16-4/h8,12H,5-7H2,1-4H3/t8-/m0/s1
InChIKey: QUKAHFCVKNRRBU-QMMMGPOBSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCN[C@H](C(OC)=O)C1

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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.