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

HCID 11244775

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部分構造検索類似構造を探す

基本情報

CAS: 153747-97-8
標準SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(Br)cn2)CC1
InChIKey: DSLVSFMWCDGZIL-UHFFFAOYSA-N
分子式: C14H20BrN3O2
平均分子量: 342.23 g/mol
単同位体質量: 341.07388898

名称と識別子

優先名称: 4-Boc-1-(5-bromo-2-pyridyl)piperazine
IUPAC: tert-butyl 4-(5-bromo-2-pyridinyl)piperazine-1-carboxylate
英語名: 4-Boc-1-(5-bromo-2-pyridyl)piperazine
分子式: C14H20BrN3O2
分子量: 342.23

名称と別名

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

名称をさらに表示

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

データベース識別子

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

物性

構造計算による物性

XLogP: 2.7
極性表面積: 45.7 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 3
重原子数: 20
形式電荷: 0
複雑度: 338

物理化学的性質

融点: 83 · 83-87 °C (lit.)
沸点: 433 · 433.0±45.0 °C(Predicted)
比重(密度): 1.372 · 1.372±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 6.06 · 6.06±0.29(Predicted)
外見: 粉
色: 白から黄色
水溶解度: 水に溶ける。
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

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 3 (100%)

安全データ

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
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 6.1D - Non-combustible acute toxic Cat.3toxic hazardous materials or hazardous materials causing chronic effects