4-[4-(tert-Butoxycarbonyl)piperazin-1-yl]benzoic acid

HCID 2795508CAS 162046-66-4

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Grundinformationen

Standard-SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)O)cc2)CC1
InChIKey: BEDWYXZFIYMEJG-UHFFFAOYSA-N
Summenformel: C16H22N2O4
Durchschnittliche Molmasse: 306,36 g/mol
Monoisotopische Masse: 306,15795718

Namen und Bezeichner

Bevorzugter Name: 4-[4-(tert-Butoxycarbonyl)piperazin-1-yl]benzoic acid
IUPAC: 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
Englischer Name: 4-[4-(tert-Butoxycarbonyl)piperazino]benzoic acid
Summenformel: C16H22N2O4
Molmasse: 306.36

Namen und Synonyme

162046-66-44-(4-(tert-butoxycarbonyl)piperazin-1-yl)benzoic acid4-[4-(tert-butoxycarbonyl)piperazin-1-yl]benzoic acidDTXSID40383728RefChem:287816DTXCID60334752630-156-04-[4-(tert-butoxycarbonyl)piperazino]benzoic acid4-(4-carboxyphenyl)piperazine-1-carboxylic acid tert-butyl esterMFCD04115067Boc-piperazine-benzoic acid4-(4-boc-1-piperazineyl)benzoic acid

Weitere Namen anzeigen

BUTTPARK 98\06-974-[N-Boc-piperazino]benzoic acid4-(4-Boc-piperazin-1-yl)-benzoic a4-(4-Boc-1-piperazinyl)benzoic Acid1-(4-carboxyphenyl)-4-Boc piperazine1-BOC-4-(4-CARBOXY-PHENYL)-PIPERAZINE

4-(4-Carboxy-phenyl)-piperazine-1-carboxylic acid tert-butyl ester4-(4-boc-piperazin-1-yl)benzoic acid4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic Acid1-(4-boc-piperazin-1-yl)-benzoic acid1-piperazinecarboxylic acid, 4-(4-carboxyphenyl)-, 1-(1,1-dimethylethyl) esterCS-W0139654-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}benzoic acid4-(4-boc-piperazin-1-yl)-benzoic acid

Datenbank-Bezeichner

CAS: 162046-66-4
PubChem CID: 2795508
DTXSID: DTXSID40383728
EC Number: 630-156-0

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,2
Polarare Oberfläche (TPSA): 70,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 4
Schwere Atome: 22
Formalladung: 0
Komplexität: 403

Physikochemische Eigenschaften

Schmelzpunkt: 50 °C · 50 °C
Siedepunkt: 476.9 · 476.9±40.0 °C(Predicted)
Dichte: 1.213 · 1.213±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder
pka: 5.12 · 5.12±0.10(Predicted)
Farbe: Off-white
InChI: 1S/C16H22N2O4/c1-16(2,3)22-15(21)18-10-8-17(9-11-18)13-6-4-12(5-7-13)14(19)20/h4-7H,8-11H2,1-3H3,(H,19,20)
InChIKey: BEDWYXZFIYMEJG-UHFFFAOYSA-N
SMILES: CC(C)(C)OC(=O)N1CCN(CC1)c2ccc(cc2)C(O)=O
CAS Datenbank: 162046 · 162046-66-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.