1-tert-Butyl 3-methyl piperazine-1,3-dicarboxylate

HCID 2756819

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Grundinformationen

CAS: 129799-08-2
Standard-SMILES: COC(=O)C1CN(C(=O)OC(C)(C)C)CCN1
InChIKey: QUKAHFCVKNRRBU-UHFFFAOYSA-N
Summenformel: C11H20N2O4
Durchschnittliche Molmasse: 244,29 g/mol
Monoisotopische Masse: 244,14230712

Namen und Bezeichner

Bevorzugter Name: 1-tert-Butyl 3-methyl piperazine-1,3-dicarboxylate
IUPAC: 1-O-tert-butyl 3-O-methyl piperazine-1,3-dicarboxylate
Englischer Name: Methyl 4-Boc-piperazine-2-carboxylate
Summenformel: C11H20N2O4
Molmasse: 244.29

Namen und Synonyme

129799-08-21-tert-butyl 3-methyl piperazine-1,3-dicarboxylateDTXSID80373562RefChem:235343DTXCID80324594672-492-0Methyl 4-Boc-piperazine-2-carboxylateN-4-Boc-2-piperazinecarboxylic acid methyl ester1-N-BOC-PIPERAZINE-3-CARBOXYLIC ACID METHYL ESTER1,3-Piperazinedicarboxylic acid, 1-(1,1-dimethylethyl) 3-methyl esterMFCD016324651-O-tert-butyl 3-O-methyl piperazine-1,3-dicarboxylate

Weitere Namen anzeigen

METHYL 4N-BOC-PIPERAZINE-2-CARBOXYLATEMethyl (±)-4-Boc-piperazine-2-carboxylate1-Boc-piperazine-3-carboxylic acid Methyl ester4N-BOC-PIPERAZINE-2-CARBOXYLIC ACID METHYL ESTER4-Boc-2-Piperazinecarboxylic acid methyl ester1-TERT-BUTYL-3-METHYL-PIPERAZINE-1,3-DICARBOXYLATE4-N-BOC-PIPERAZINE-2-CRBOXYLIC ACID METHYL ESTER-HCl

Piperazine-1,3-dicarboxylic acid 1-tert-butyl ester 3-methyl ester1-(tert-butyl) 3-methyl piperazine-1,3-dicarboxylateMethyl ( inverted exclamation markA)-4-Boc-piperazine-2-carboxylatetert-butyl 3-(methoxycarbonyl)piperazinecarboxylate1-tert-butyl 3-methyl 1,3-piperazinedicarboxylateTert-butyl Methyl Piperazine-1,3-dicarboxylateO1-tert-butyl O3-methyl piperazine-1,3-dicarboxylateSCHEMBL1350453

Datenbank-Bezeichner

CAS: 129799-08-2
PubChem CID: 2756819
DTXSID: DTXSID80373562
EC Number: 672-492-0

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

Schmelzpunkt: 159 · 159-160 °C
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
Löslichkeit: Soluble in dimethyl sulfoxide.
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
InChIKey: QUKAHFCVKNRRBU-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCNC(C(OC)=O)C1
CAS Datenbank: 129799 · 129799-08-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 6 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.