4-(4-Methylpiperazine-1-carbonyl)phenylboronic acid pinacol ester

HCID 2760030

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Grundinformationen

CAS: 832114-06-4
Standard-SMILES: CN1CCN(C(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1
InChIKey: TXCDVBDHDQAWLR-UHFFFAOYSA-N
Summenformel: C18H27BN2O3
Durchschnittliche Molmasse: 330,2 g/mol
Monoisotopische Masse: 330,21147312

Namen und Bezeichner

Bevorzugter Name: 4-(4-Methylpiperazine-1-carbonyl)phenylboronic acid pinacol ester
IUPAC: (4-methylpiperazin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
Englischer Name: (4-Methyl-piperazine-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-phenyl]-methanone
Summenformel: C18H27BN2O3
Molmasse: 330.23

Namen und Synonyme

4-(4-methylpiperazine-1-carbonyl)phenylboronic acid pinacol esterRefChem:514440623-303-5832114-06-4(4-Methylpiperazin-1-yl)(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methanone(4-methyl-piperazine-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-phenyl]-methanone4-(4-methylpiperazine-1-carbonyl)phenylboronic acid, pinacol esterMFCD05863914(4-methylpiperazin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone4-(4-METHYL-1-PIPERAZINYLCARBONYL)BENZENEBORONIC ACID PINACOL ESTERMethanone, (4-methyl-1-piperazinyl)[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-METHYL-4-[4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)BENZOYL]PIPERAZINE

Weitere Namen anzeigen

5-tetraMethyl-1(4-Methyl-piperazine-1-yl)-[4-(42-methylthiazole-20-carboxylic acid2-dioxaborolan-2-yl)-phenyl]-Methanone4-(4-Methylpiperazine-1-carbonyl)phenylboronic acidtert-butyl 3-allyl-3-hydroxyazetidine-28-carboxylate4-(4-Methyl-1-piperazinylcarbonyl)benzeneboronic acid pinaco4-(4-Methylpiperazine-1-carbonyl)phenylboronic acid pinacol ester 97%

(4-METHYLPIPERAZINE-1-YL)[4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PHENYL]METHANONE(4-Methylpiperazin-1-yl)[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone[4-(4-Methylpiperazine-1-carbonyl)phenyl]boronic acid pinacol esterSCHEMBL578389DTXSID60374996TXCDVBDHDQAWLR-UHFFFAOYSA-NAKOS015960067AS-2273

Datenbank-Bezeichner

CAS: 832114-06-4
PubChem CID: 2760030
DTXSID: DTXSID60374996
EC Number: 623-303-5

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 42 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 24
Formalladung: 0
Komplexität: 451

Physikochemische Eigenschaften

Schmelzpunkt: 110 · 110-113°C
Siedepunkt: 463.3 · 463.3±40.0 °C(Predicted)
Dichte: 1.12 · 1.12±0.1 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
Aggregatzustand: solid
pka: 6.71 · 6.71±0.10(Predicted)
InChI: 1S/C18H27BN2O3/c1-17(2)18(3,4)24-19(23-17)15-8-6-14(7-9-15)16(22)21-12-10-20(5)11-13-21/h6-9H,10-13H2,1-5H3
InChIKey: TXCDVBDHDQAWLR-UHFFFAOYSA-N
SMILES: CN1CCN(CC1)C(=O)c2ccc(cc2)B3OC(C)(C)C(C)(C)O3

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (97.8%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.