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

HCID 17998916

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Grundinformationen

CAS: 936250-21-4
Standard-SMILES: CC(C)(C)OC(=O)N1CCN(c2cc(B3OC(C)(C)C(C)(C)O3)ccn2)CC1
InChIKey: NQBNJXYYAKBREJ-UHFFFAOYSA-N
Summenformel: C20H32BN3O4
Durchschnittliche Molmasse: 389,3 g/mol
Monoisotopische Masse: 389,2485869

Namen und Bezeichner

Bevorzugter Name: 2-(4-tert-Butoxycarbonylpiperazin-1-yl)pyridine-4-boronic acid, pinacol ester
IUPAC: tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate
Englischer Name: 4-[4-(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

2-(4-TERT-BUTOXYCARBONYLPIPERAZIN-1-YL)PYRIDINE-4-BORONIC ACID, PINACOL ESTERRefChem:458324692-050-0936250-21-4tert-Butyl 4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)piperazine-1-carboxylate2-(4-BOC-piperazino)pyridine-4-boronic acid, pinacol estertert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine-1-carboxylateMFCD067979964-[4-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyridin-2-yl]-piperazine-1-carboxylic acid tert-butyl2-(4-Boc-1-piperazinyl)pyridine-4-boronic Acid Pinacol Ester2-(4-BOC-PIPERAZIN-1-YL)PYRIDINE-4-BORONIC ACID PINACOL ESTERSCHEMBL1073012

Weitere Namen anzeigen

2- (4-Boc-1-piperazine and) pyridine-4-borate frequency2-(4-BOC-piperazino)pyridine-4-boronic acid,pinacol ester2-(4-tert-Butoxycarbonylpiperazin-1-yl)pyridine-4-boronic acid2-[4-(tert-Butoxycarbonyl)piperazin-1-yl]-4-(4,4,5,5-tetramethyl,1,3,2-dioxaborolan-2-yl)pyridine4-[4-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyridin-2-yl]-piperazine-1-carboxylic acid tert-butyl ester1-Piperazinecarboxylic acid, 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-, 1,1-dimethylethyl ester

SCHEMBL295043102-(4-BOC-piperazino)pyridine-4-boronic acid pinacol esterDTXSID50592142NQBNJXYYAKBREJ-UHFFFAOYSA-NLMB25021AKOS015950032AB29765tert-butyl 4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine-1-carboxylate

Datenbank-Bezeichner

CAS: 936250-21-4
PubChem CID: 17998916
DTXSID: DTXSID50592142
EC Number: 692-050-0

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

Siedepunkt: 523.2 · 523.2±50.0 °C(Predicted)
Dichte: 1.14 · 1.14±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Aggregatzustand: solid
pka: 7.58 · 7.58±0.29(Predicted)
InChI: 1S/C20H32BN3O4/c1-18(2,3)26-17(25)24-12-10-23(11-13-24)16-14-15(8-9-22-16)21-27-19(4,5)20(6,7)28-21/h8-9,14H,10-13H2,1-7H3
InChIKey: NQBNJXYYAKBREJ-UHFFFAOYSA-N
SMILES: B3(OC(C(O3)(C)C)(C)C)c1cc(ncc1)N2CCN(CC2)C(=O)OC(C)(C)C

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (33.3%)

Sicherheitsdaten

wgk: WGK 3
ridadr: UN 2811 6.1 / PGIII
hs_code: 2934100090
risk_code: 25
hazard_code: T
safety_code: 45
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects