4-(4-Hydroxy-phenyl)-piperazine-1-carboxylic acid tert-butyl ester

HCID 11687740

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Grundinformationen

CAS: 158985-25-2
Standard-SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(O)cc2)CC1
InChIKey: YEHWSWXESXPBOS-UHFFFAOYSA-N
Summenformel: C15H22N2O3
Durchschnittliche Molmasse: 278,35 g/mol
Monoisotopische Masse: 278,16304257

Namen und Bezeichner

Bevorzugter Name: 4-(4-Hydroxy-phenyl)-piperazine-1-carboxylic acid tert-butyl ester
IUPAC: tert-butyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate
Englischer Name: 1-Boc-4-(4-hydroxy-phenyl)-piperazine
Summenformel: C15H22N2O3
Molmasse: 278.35

Namen und Synonyme

4-(4-Hydroxy-phenyl)-piperazine-1-carboxylic acid tert-butyl esterRefChem:514260811-968-6158985-25-2Tert-butyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate1-BOC-4-(4-HYDROXY-PHENYL)-PIPERAZINEN-Boc-4-(4-Hydroxyphenyl)piperazine1-boc-4-(4-hydroxyphenyl)piperazineMFCD041150601-PIPERAZINECARBOXYLIC ACID, 4-(4-HYDROXYPHENYL)-, 1,1-DIMETHYLETHYL ESTER1-tert-Butoxycarbonyl-4-(4-hydroxyphenyl)piperazine; 4-(4-Hydroxyphenyl)piperazine-1-carboxylic acid tert-butyl ester;4-(4-Boc-1-piperazinyl)phenol

Weitere Namen anzeigen

1-Boc-4-(4-Hydroxy-P4-(4-hydroxyphenyl)-1-piperazinecarboxylic acid tert-butyl ester1-(4-HYDROXY-PHENYL)-PIPERAZINE-4-CARBOXYLIC ACID TERT-BUTYL ESTER

4-(4-Hydroxyphenyl)piperazine-1-carboxylic acid tert-butyl esterPosaconazole Impurity 2974-(4-Hydroxyphenyl)piperazine, N1-BOC protectedSCHEMBL381360SCHEMBL15475017DTXSID80470641YEHWSWXESXPBOS-UHFFFAOYSA-NMFCD0411506

Datenbank-Bezeichner

CAS: 158985-25-2
PubChem CID: 11687740
DTXSID: DTXSID80470641
EC Number: 811-968-6
Nikkaji: J2.751.995D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,3
Polarare Oberfläche (TPSA): 53 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 20
Formalladung: 0
Komplexität: 325

Physikochemische Eigenschaften

Siedepunkt: 436 · 436.0±40.0 °C(Predicted)
Dichte: 1.167 · 1.167±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 12.18 · 12.18±0.30(Predicted)
InChI: InChI=1S/C15H22N2O3/c1-15(2,3)20-14(19)17-10-8-16(9-11-17)12-4-6-13(18)7-5-12/h4-7,18H,8-11H2,1-3H3
InChIKey: YEHWSWXESXPBOS-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCN(C2=CC=C(O)C=C2)CC1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；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, 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)

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.；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.