tert-Butyl piperazine-1-carboxylate
Grundinformationen
- CAS
57260-71-6- Standard-SMILES
CC(C)(C)OC(=O)N1CCNCC1- InChIKey
CWXPZXBSDSIRCS-UHFFFAOYSA-N- Summenformel
- C9H18N2O2
- Durchschnittliche Molmasse
- 186,25 g/mol
- Monoisotopische Masse
- 186,13682782
Namen und Bezeichner
- Bevorzugter Name
- tert-Butyl piperazine-1-carboxylate
- IUPAC
- tert-butyl piperazine-1-carboxylate
- Englischer Name
- 1-BOC-Piperazine
- Summenformel
- C9H18N2O2
- Molmasse
- 186.25
Namen und Synonyme
1-Boc-piperazine57260-71-6tert-butyl piperazine-1-carboxylateN-Boc-piperazine1-(tert-Butoxycarbonyl)piperazineN-t-Butoxycarbonylpiperazinet-butyl piperazine-1-carboxylate1-piperazinecarboxylic acid, 1,1-dimethylethyl esterLBC2X3S28CDTXSID30205884EC 611-489-0RefChem:896481
Weitere Namen anzeigen
BOC-PIPERAZINEN-(TERT-BUTYLOXYCARBONYL)-PIPERAZINETERT-BUTYL TETRAHYDROPYRAZINE-1(2H)-CARBOXYLATEPIBOC
DTXCID60128375611-489-0InChI=1/C9H18N2O2/c1-9(2,3)13-8(12)11-6-4-10-5-7-11/h10H,4-7H2,1-3Htert-Butyl 1-piperazinecarboxylate1-N-Boc-piperazineMFCD00075265piperazine-1-carboxylic acid tert-butyl esterN-tert-butoxycarbonylpiperazine
Datenbank-Bezeichner
- CAS
57260-71-6- PubChem CID
- 143452
- DTXSID
DTXSID30205884- ChEMBL
CHEMBL6176768- UNII
- LBC2X3S28C
- EC Number
- 611-489-0
- Nikkaji
- J393.816F
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,5
- Polarare Oberfläche (TPSA)
- 41,6 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 13
- Formalladung
- 0
- Komplexität
- 181
Physikochemische Eigenschaften
- Schmelzpunkt
- 43 · 43-47 °C(lit.)
- Siedepunkt
- 98 · 98-100
- Dichte
- 1.03 · 1.030±0.06 g/cm3(Predicted)
- Flammpunkt
- 230 °F · >230 °F
- storage temp.
- 2 · Keep in dark place,Inert atmosphere,2-8°C
- Löslichkeit
- Soluble in DMSO
- pka
- 8.45 · 8.45±0.10(Predicted)
- Aggregatzustand
- Low Melting Crystalline Mass
- Farbe
- White to light yellow
- Wasserlöslichkeit
- Soluble in ethyl acetate, methanol and water.
- BRN
- 879985 · 879985
- InChI
- 1S/C9H18N2O2/c1-9(2,3)13-8(12)11-6-4-10-5-7-11/h10H,4-7H2,1-3H3
- InChIKey
- CWXPZXBSDSIRCS-UHFFFAOYSA-N
- SMILES
- CC(C)(C)OC(=O)N1CCNCC1
- CAS Datenbank
- 57260 · 57260-71-6(CAS DataBase Reference)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 14.1% (10 of 71) of reports.
Warning
H315 (76.1%): 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 71 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory InformationREACH registered substance: tert-butyl piperazine-1-carboxylate (EC: 611-489-0)
Hazard Classes and CategoriesSkin Irrit. 2 (76.1%)
Sicherheitsdaten
- F
- 3-10-34
- wgk
- 3
- ridadr
- 3263
- hs_code
- 29335995
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- IRRITANT
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Anwendungen
Verwenden1-Boc-piperazine undergoes Buchwald-Hartwig amination with various aryl halides to form corresponding amine derivatives. It can be used to synthesize monosubstituted piperazine intermediates of many bioactive molecules and piperazine containing drug substances, such as trazodone.
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