Benzyl piperazine-1-carboxylate

HCID 643495CAS 31166-44-6

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Grundinformationen

Standard-SMILES: O=C(OCc1ccccc1)N1CCNCC1
InChIKey: CTOUWUYDDUSBQE-UHFFFAOYSA-N
Summenformel: C12H16N2O2
Durchschnittliche Molmasse: 220,27 g/mol
Monoisotopische Masse: 220,12117775

Namen und Bezeichner

Bevorzugter Name: Benzyl piperazine-1-carboxylate
IUPAC: benzyl piperazine-1-carboxylate
Englischer Name: BENZYL 1-PIPERAZINECARBOXYLATE
Summenformel: C12H16N2O2
Molmasse: 220.27

Namen und Synonyme

benzyl piperazine-1-carboxylate1-piperazinecarboxylic acid, phenylmethyl esterRefChem:566847629-513-3InChI=1/C12H16N2O2/c15-12(14-8-6-13-7-9-14)16-10-11-4-2-1-3-5-11/h1-5,13H,6-10H1-Cbz-Piperazine31166-44-6Benzyl 1-Piperazinecarboxylate1-Z-Piperazine1-(Benzyloxycarbonyl)piperazine1-CarbobenzoxypiperazineMFCD00274317

Weitere Namen anzeigen

Boc-Cys-Boc1-Z-Piperazine 98%1-Cbz-piperazine, 97%1-Cbz-piperazine, 95+%

N-CBZ-PIPERAZINEPiperazine-1-carboxylic Acid Benzyl EsterN-carbobenzoxypiperazine1-Z-Piperazine, 98%4-benzyloxycarbonylpiperazineDTXSID903491971-benzyl 1-piperazine carboxylateEN300-114743

Datenbank-Bezeichner

CAS: 31166-44-6
PubChem CID: 643495
DTXSID: DTXSID90349197
UNII: SMN6QNZ2QB
EC Number: 629-513-3
Nikkaji: J1.003.413B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1
Polarare Oberfläche (TPSA): 41,6 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 16
Formalladung: 0
Komplexität: 221

Physikochemische Eigenschaften

Siedepunkt: 158 · 158-161 °C1.4 mm Hg(lit.)
Dichte: 1.142 g/mL · 1.142 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.546(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Sparingly), Methanol (Sparingly)
pka: 8.44 · 8.44±0.10(Predicted)
Aggregatzustand: Oil
Farbe: Clear Colourless to Pale Yellow
BRN: 179500 · 179500
InChI: InChI=1S/C12H16N2O2/c15-12(14-8-6-13-7-9-14)16-10-11-4-2-1-3-5-11/h1-5,13H,6-10H2
InChIKey: CTOUWUYDDUSBQE-UHFFFAOYSA-N
SMILES: N1(C(OCC2=CC=CC=C2)=O)CCNCC1
CAS Datenbank: 31166 · 31166-44-6(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 43 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

F: 10-23
wgk: 3
hs_code: 29335990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden1-Cbz-piperazine is used in the synthesis of serotonin 5-HT6 and dopamine D2 receptor ligands (1,2). It can also be used for the synthesis of a 11-C labelled ligands for imaging vesicular acetylcholine transporter.