2-(4-Methylpiperazin-1-yl)pyridine-4-boronic acid, pinacol ester

HCID 2769537

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Grundinformationen

CAS: 832114-09-7
Standard-SMILES: CN1CCN(c2cc(B3OC(C)(C)C(C)(C)O3)ccn2)CC1
InChIKey: CERIBIOLVVNLDM-UHFFFAOYSA-N
Summenformel: C16H26BN3O2
Durchschnittliche Molmasse: 303,2 g/mol
Monoisotopische Masse: 303,21180747

Namen und Bezeichner

Bevorzugter Name: 2-(4-Methylpiperazin-1-yl)pyridine-4-boronic acid, pinacol ester
IUPAC: 1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine
Englischer Name: 1-Methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine
Summenformel: C16H26BN3O2
Molmasse: 303.21

Namen und Synonyme

2-(4-methylpiperazin-1-yl)pyridine-4-boronic acid, pinacol esterRefChem:458161675-073-0832114-09-71-Methyl-4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)piperazine1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazineMFCD058643052-(4-Methylpiperazino)pyridine-4-boronic acid pinacol ester2-(4-Methylpiperazin-1-yl)pyridine-4-boronic acid pinacol ester1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine1-methyl-4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine1-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine

Weitere Namen anzeigen

2-(4-METHYLPIPERAZIN-1-YL)PYRIDINE-5-BORONIC ACID PINACOL ESTER1-Methyl-4-[4-(41-Methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-1-Methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-2-dioxaborolan-2-yl)pyridin-2-yl]piperazine2-(4-Methylpiperazin-1-yl)pyridine-5-boronic acid2-(4-Methylpiperazin-1-yl)pyridine-4-boronic acid

SCHEMBL586733SCHEMBL30182556DTXSID10377755CERIBIOLVVNLDM-UHFFFAOYSA-N2-(4-Methylpiperizinyl)pyridine-4-boronic acid pinacol esterAKOS015947258AB22753FS-5917

Datenbank-Bezeichner

CAS: 832114-09-7
PubChem CID: 2769537
DTXSID: DTXSID10377755
EC Number: 675-073-0

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 37,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 2
Schwere Atome: 22
Formalladung: 0
Komplexität: 381

Physikochemische Eigenschaften

Schmelzpunkt: 125 · 125,1-126,8°C
Siedepunkt: 443.5 · 443.5±45.0 °C(Predicted)
Dichte: 1.1 · 1.10±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C(protect from light)
pka: 7.58 · 7.58±0.29(Predicted)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H314 (33.3%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P332+P317, P337+P317, P362+P364, P363, 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.