4-Boc-1-(5-bromo-2-pyridyl)piperazine

HCID 11244775

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Grundinformationen

CAS: 153747-97-8
Standard-SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(Br)cn2)CC1
InChIKey: DSLVSFMWCDGZIL-UHFFFAOYSA-N
Summenformel: C14H20BrN3O2
Durchschnittliche Molmasse: 342,23 g/mol
Monoisotopische Masse: 341,07388898

Namen und Bezeichner

Bevorzugter Name: 4-Boc-1-(5-bromo-2-pyridyl)piperazine
IUPAC: tert-butyl 4-(5-bromo-2-pyridinyl)piperazine-1-carboxylate
Englischer Name: 4-Boc-1-(5-bromo-2-pyridyl)piperazine
Summenformel: C14H20BrN3O2
Molmasse: 342.23

Namen und Synonyme

4-Boc-1-(5-bromo-2-pyridyl)piperazineRefChem:518573626-359-9153747-97-8Tert-butyl 4-(5-bromopyridin-2-yl)piperazine-1-carboxylate2-(4-BOC-piperazino)-5-bromopyridine5-Bromo-2-(4-tert-butoxycarbonylpiperazin-1-yl)pyridineMFCD07369772Palbociclib Impurity C5-Bromo-2-[4-(N-boc)piperazin-1-yl]pyridine4-(5-Bromo-pyridin-2-yl)-piperazine-1-carboxylic acid tert-butyl esterPalbociclib Impurity C

Weitere Namen anzeigen

1-Boc-4-(5-bromo-2-pyridinyl)-piperazinePabuxilibu impurity 6Palbociclib Impurity 1144-BOC-1-(5-Bromopyridin-2-yl)piperazine4-Boc-1-(5-bromo-2-pyridyl)piperazine 97%Palbociclib Impurity C : Trifluoroacetic acid saltt-Butyl 4-(5-bromopyridin-2-yl)piperazine-1-carboxylate

SCHEMBL594352SCHEMBL30480343DTXSID10459984DSLVSFMWCDGZIL-UHFFFAOYSA-NCS-M2405DGA74797EX-A38984-(5-Bromopyridin-2-yl)piperazine-1-carboxylic acid tert-butyl ester

Datenbank-Bezeichner

CAS: 153747-97-8
PubChem CID: 11244775
DTXSID: DTXSID10459984
EC Number: 626-359-9
Nikkaji: J1.982.167F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,7
Polarare Oberfläche (TPSA): 45,7 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 20
Formalladung: 0
Komplexität: 338

Physikochemische Eigenschaften

Schmelzpunkt: 83 · 83-87 °C (lit.)
Siedepunkt: 433 · 433.0±45.0 °C(Predicted)
Dichte: 1.372 · 1.372±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 6.06 · 6.06±0.29(Predicted)
Aggregatzustand: Powder
Farbe: White to yellow
Wasserlöslichkeit: Soluble in water.
InChI: InChI=1S/C14H20BrN3O2/c1-14(2,3)20-13(19)18-8-6-17(7-9-18)12-5-4-11(15)10-16-12/h4-5,10H,6-9H2,1-3H3
InChIKey: DSLVSFMWCDGZIL-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCN(C2=NC=C(Br)C=C2)CC1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 40 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. 3 (100%)

Sicherheitsdaten

wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 2933599590
risk_code: 25-36/37/38
hazard_code: T
safety_code: 26-36/37/39-45
hazard_class: 6.1
Speicherklasse: 6.1D - Non-combustible acute toxic Cat.3toxic hazardous materials or hazardous materials causing chronic effects
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3