Tert-butyl 4-(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)piperazine-1-carboxylate

HCID 16217947

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Grundinformationen

CAS: 496786-98-2
Standard-SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)CC1
InChIKey: JWUBVPJWWYYRLJ-UHFFFAOYSA-N
Summenformel: C20H32BN3O4
Durchschnittliche Molmasse: 389,3 g/mol
Monoisotopische Masse: 389,2485869

Überblick

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Namen und Bezeichner

Bevorzugter Name: Tert-butyl 4-(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)piperazine-1-carboxylate
IUPAC: tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate
Englischer Name: 4-[5-(4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLAN-2-YL)-PYRIDIN-2-YL]-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
Summenformel: C20H32BN3O4
Molmasse: 389.3

Namen und Synonyme

496786-98-2tert-butyl 4-(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)piperazine-1-carboxylate4-[5-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyridin-2-yl]-piperazine-1-carboxylic acid tert-butyl ester1-Boc-4-(5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)piperazineTert-Butyl 4-[5-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Pyridin-2-Yl]Piperazine-1-CarboxylateMFCD040398756-(4-Boc-1-piperazinyl)pyridine-3-boronic acid pinacol estertert-butyl 4-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine-1-carboxylate2-(4-TERT-BUTOXYCARBONYLPIPERAZIN-1-YL)PYRIDINE-5-BORONIC ACID, PINACOL ESTER2-(4-Boc-Piperazino)pyridine-5-boronic acid pinacol ester2-(4-BOC-PIPERAZIN-1-YL)PYRIDINE-5-BORONIC ACID PINACOL ESTERJWUBVPJWWYYRLJ-UHFFFAOYSA-N

Weitere Namen anzeigen

tert-butyl 4-[5-(44-(5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOR6- -4-Boc-1-piperazine and) pyridine-3-borate6-(4-Boc-piperazin-1-yl)pyridine-3-boronic acid2-[4-(N-BOC)Piperazin-1-yl]pyridine-5-boronic acid2-(4-BOC-Piperazino)pyridine-5-boronic acid,pinacol ester6-(4-BOC-1-PIPERAZINO)PYRIDINE-3-BORONIC ACID PINACOL ESTER2-(4-Boc-1-piperazinyl)pyridine-5-boronic acid pinacol ester

BCP079922-(4-Boc-piperazine)pyridine-5-boronic acid pinacol esterSCHEMBL182911SCHEMBL30515664DTXSID805846762-(4-BOC-Piperazino)pyridine-5-boronic acid, pinacol esterCS-M2404EX-A3895

Datenbank-Bezeichner

CAS: 496786-98-2
PubChem CID: 16217947
DTXSID: DTXSID80584676

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 64,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 4
Schwere Atome: 28
Formalladung: 0
Komplexität: 554

Physikochemische Eigenschaften

Schmelzpunkt: 165 · 165-169 °C
Siedepunkt: 515.9 · 515.9±50.0 °C(Predicted)
Dichte: 1.14 · 1.14±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: solid
pka: 8.41 · 8.41±0.31(Predicted)
InChI: InChI=1S/C20H32BN3O4/c1-18(2,3)26-17(25)24-12-10-23(11-13-24)16-9-8-15(14-22-16)21-27-19(4,5)20(6,7)28-21/h8-9,14H,10-13H2,1-7H3
InChIKey: JWUBVPJWWYYRLJ-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCN(C2=NC=C(B3OC(C)(C)C(C)(C)O3)C=C2)CC1
CAS Datenbank: 496786 · 496786-98-2(CAS DataBase Reference)