4-(4-tert-Butoxycarbonylpiperazinyl)phenylboronic acid, pinacol ester

HCID 2795514

Notizen Reaktionen

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

CAS: 470478-90-1
Standard-SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1
InChIKey: ZMAVVXGWEHZLDW-UHFFFAOYSA-N
Summenformel: C21H33BN2O4
Durchschnittliche Molmasse: 388,3 g/mol
Monoisotopische Masse: 388,25333794

Namen und Bezeichner

Bevorzugter Name: 4-(4-tert-Butoxycarbonylpiperazinyl)phenylboronic acid, pinacol ester
IUPAC: tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
Englischer Name: 4-(4-TERT-BUTOXYCARBONYLPIPERAZINYL)PHENYLBORONIC ACID, PINACOL ESTER
Summenformel: C21H33BN2O4
Molmasse: 388.31

Namen und Synonyme

4-(4-TERT-BUTOXYCARBONYLPIPERAZINYL)PHENYLBORONIC ACID, PINACOL ESTERRefChem:514517641-273-1470478-90-1tert-butyl 4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)piperazine-1-carboxylate4-(4-Boc-piperazino)phenylboronic Acid Pinacol EsterTert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate4-[4-(N-Boc)piperazin-1-yl]phenylboronic acid pinacol esterMFCD064115444-(4-tert-Butoxycarbonylpiperazinyl)phenylboronic acid pinacol estertert-butyl 4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylateSCHEMBL247897

Weitere Namen anzeigen

1-Boc-(4-Bpin)piperazinePinacol 4-(1-Boc-4-piperazinyl)phenylboronate4-(4-tert-Butoxycarbonylpiperazinyl)phenylboronic4-[4(4,4,5,6-tetramethyl-[1,3,2]dioxaborolan-2-yl)4-(4-Boc-piperazino)phenylboronic Acid Pinacol Este4-(4-BOC-PIPERAZINYL)PHENYLBORONIC ACID PINACOL ESTER4-(4-N-Boc-piperazinyl)phenylboronic acid pinacol ester4-Piperazin-1-ylbenzeneboronic acid pinacol ester, N4-BOC protected

CS-M2470SY009143tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]tetrahydro-1(2 H)-pyrazinecarboxylateZMAVVXGWEHZLDW-UHFFFAOYSA-Norb3136812DTXSID50383734AKOS015960099AB25306

Datenbank-Bezeichner

CAS: 470478-90-1
PubChem CID: 2795514
DTXSID: DTXSID50383734
EC Number: 641-273-1
Nikkaji: J3.521.360K

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 51,2 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 4
Schwere Atome: 28
Formalladung: 0
Komplexität: 543

Physikochemische Eigenschaften

Schmelzpunkt: 157 °C · 157 °C
Siedepunkt: 501.7 · 501.7±45.0 °C(Predicted)
Dichte: 1.11 · 1.11
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: solid
pka: 3.06 · 3.06±0.10(Predicted)
Farbe: Off-white to light yellow
InChI: 1S/C21H33BN2O4/c1-19(2,3)26-18(25)24-14-12-23(13-15-24)17-10-8-16(9-11-17)22-27-20(4,5)21(6,7)28-22/h8-11H,12-15H2,1-7H3
InChIKey: ZMAVVXGWEHZLDW-UHFFFAOYSA-N
SMILES: O=C(N1CCN(C2=CC=C(B3OC(C)(C)C(C)(C)O3)C=C2)CC1)OC(C)(C)C

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (25%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.