tert-Butyl 4-(3-bromophenyl)piperazine-1-carboxylate

HCID 10882380

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Grundinformationen

CAS: 327030-39-7
Standard-SMILES: CC(C)(C)OC(=O)N1CCN(c2cccc(Br)c2)CC1
InChIKey: DVJZPRQEOHFPQO-UHFFFAOYSA-N
Summenformel: C15H21BrN2O2
Durchschnittliche Molmasse: 341,24 g/mol
Monoisotopische Masse: 340,07864001

Namen und Bezeichner

Bevorzugter Name: tert-Butyl 4-(3-bromophenyl)piperazine-1-carboxylate
IUPAC: tert-butyl 4-(3-bromophenyl)piperazine-1-carboxylate
Englischer Name: 4-(3-Bromo-phenyl)-piperazine-1-carboxylic acid tert-butyl ester
Summenformel: C15H21BrN2O2
Molmasse: 341.24

Namen und Synonyme

327030-39-7Tert-butyl 4-(3-bromophenyl)piperazine-1-carboxylateDTXSID80447010RefChem:383485DTXCID50397831879-059-71-BOC-4-(3-Bromophenyl)piperazineMFCD077812111-Piperazinecarboxylicacid, 4-(3-bromophenyl)-, 1,1-dimethylethyl ester4-(3-BROMO-PHENYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER4-(3-Bromophenyl)piperazine-1-carboxylic acid tert-butyl ester4-(3-Bromophenyl)piperazine, N1-BOC protected

Weitere Namen anzeigen

t-Butyl 4-(3-Bromophenyl)piperazine-1-carboxylate1-Piperazinecarboxylic acid, 4-(3-bromophenyl)-, 1,1-dimethylethyl estertert-Butyl 4-(3-bromophenyl)piperazine-1-carboxylate, 4-(3-Bromophenyl)-1-(tert-butoxycarbonyl)piperazine, 1-Bromo-3-[4-(tert-butoxycarbonyl)piperazin-1-yl]benzene

4-(3-BromophenySCHEMBL688837CHEMBL6042824SCHEMBL15475093DVJZPRQEOHFPQO-UHFFFAOYSA-N1,1-dimethylethyl 4-(3-bromophenyl)piperazine-1-carboxylateCNA03039AKOS015837003

Datenbank-Bezeichner

CAS: 327030-39-7
PubChem CID: 10882380
DTXSID: DTXSID80447010
ChEMBL: CHEMBL6042824
EC Number: 879-059-7

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,4
Polarare Oberfläche (TPSA): 32,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 20
Formalladung: 0
Komplexität: 335

Physikochemische Eigenschaften

Siedepunkt: 424.6 · 424.6±40.0 °C(Predicted)
Dichte: 1.332 · 1.332±0.06 g/cm3(Predicted)
storage temp.: Store at room temperature
pka: 2.12 · 2.12±0.20(Predicted)
InChI: InChI=1S/C15H21BrN2O2/c1-15(2,3)20-14(19)18-9-7-17(8-10-18)13-6-4-5-12(16)11-13/h4-6,11H,7-10H2,1-3H3
InChIKey: DVJZPRQEOHFPQO-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCN(C2=CC=CC(Br)=C2)CC1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.