1-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydropyridin-1(2H)-yl)ethan-1-one

HCID 56737678

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Grundinformationen

CAS: 1227068-67-8
Standard-SMILES: CC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1
InChIKey: RENBVEOCTVQABH-UHFFFAOYSA-N
Summenformel: C13H22BNO3
Durchschnittliche Molmasse: 251,13 g/mol
Monoisotopische Masse: 251,16927396

Namen und Bezeichner

Bevorzugter Name: 1-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydropyridin-1(2H)-yl)ethan-1-one
IUPAC: 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
Englischer Name: 1-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydropyridin-1(2h)-yl)ethanone
Summenformel: C13H22BNO3
Molmasse: 251.13

Namen und Synonyme

1-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydropyridin-1(2H)-yl)ethan-1-oneDTXSID607182351-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydropyridin-1(2H)-yl]ethan-1-oneRefChem:1054253DTXCID406689811227068-67-81-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydropyridin-1(2H)-yl)ethanone1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanoneMFCD184276281-Acetyl-5,6-dihydro-2H-pyridine-4-boronic acid, pinacol esterEthanone, 1-[3,6-dihydro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1(2H)-pyridinyl]-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridin-1-yl]ethan-1-one

Weitere Namen anzeigen

(1-ACETYL-1,2,31-Acetyl-5,6-dihydropyridine-4-boronic acid pinacol esterN-acetyl-3,6-dihydro-2H-pyridine-4-boronic acid pinacol ester1-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-1(2H)-pyridinyl]ethanone

1-[3,6-Dihydro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1(2H)-pyridinyl]ethanoneRENBVEOCTVQABH-UHFFFAOYSA-NSCHEMBL24916451-Acetyl-5,6-dihydro-2H-pyridine-4-boronic acid pinacol ester1-Acetyl-1,2,3,6-tetrahydropyridine-4-boronic Acid Pinacol Ester(1-ACETYL-1,2,3,6-TETRAHYDROPYRIDIN-4-YL)BORONIC ACID PINACOL ESTERAKOS015999311AB90802

Datenbank-Bezeichner

CAS: 1227068-67-8
PubChem CID: 56737678
DTXSID: DTXSID60718235
EC Number: 876-422-1

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 38,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 18
Formalladung: 0
Komplexität: 374

Physikochemische Eigenschaften

Siedepunkt: 329.2 · 329.2±52.0 °C(Predicted)
Dichte: 1.05 · 1.05±0.1 g/cm3(Predicted)
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
pka: -0.34 · -0.34±0.40(Predicted)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): 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 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.