CAS 571189-16-7 Tert-butyl 4-(6-nitropyridin-3-yl)piperazine-1-carboxylate (HCID 11243758)

名称と識別子

優先名称: Tert-butyl 4-(6-nitropyridin-3-yl)piperazine-1-carboxylate
IUPAC: tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate
英語名: Tert-butyl 4-(6-nitropyridin-3-yl)piperazine-1-carboxylate
分子式: C14H20N4O4
分子量: 308.33

名称と別名

571189-16-7Tert-butyl 4-(6-nitropyridin-3-yl)piperazine-1-carboxylateDTXSID00459953EC 801-163-8RefChem:893787DTXCID10410772801-163-81-Boc-4-(6-nitro-3-pyridyl)piperazine1-BOC-4-(6-NITROPYRIDIN-3-YL)PIPERAZINEMFCD118492914-(6-Nitro-pyridin-3-yl)-piperazine-1-carboxylic acid tert-butyl esterPalbociclib Impurity 60

名称をさらに表示

4-(6-Nitro-3-pyridinyl)-1-piperazinecarboxylic acid tert-butyl esterPalbociclib Impurity 1111-Boc-4-(6-nitropyridin-3-yl)piperazime4-(6-Nitro-3-pyridyl)-piperazine-1-carboxylate4-(6-Nitropyridin-3-yl)piperazine, N1-Boc protected4-(6-Nitropyridin-3-yl)piperazine, N1-BOC protected 97%Tert. butyl-4-(6-Nitropyridin-3-yl)piperazino-1-carboxylate

1-Piperazinecarboxylic acid, 4-(6-nitro-3-pyridinyl)-, 1,1-dimethylethyl esterAB91571tert-Butyl 4-(6-nitro-3-pyridyl)piperazine-1-carboxylateAC-31707Tert-butyl4-(6-nitropyridin-3-yl)piperazine-1-carboxylatetert.-Butyl 4-(6-nitro-3-pyridinyl)-1-piperazinecarboxylate4-(6-nitropyridin-3-yl)piperazine-1-carboxylic acid tert-butyl esterAMY1839

データベース識別子

CAS: 571189-16-7
PubChem CID: 11243758
DTXSID: DTXSID00459953
UNII: V9LH86HL9V
EC Number: 801-163-8

物性

構造計算による物性

XLogP: 1.8
極性表面積: 91.5 Å²
水素結合供与体数: 0
水素結合受容体数: 6
回転可能結合数: 3
重原子数: 22
形式電荷: 0
複雑度: 410

物理化学的性質

沸点: 480.1 · 480.1±45.0 °C(Predicted)
比重(密度): 1.258 · 1.258
貯蔵温度: Inert atmosphere,Room Temperature
酸解離定数(Pka): 0.11 · 0.11±0.70(Predicted)
InChI: InChI=1S/C14H20N4O4/c1-14(2,3)22-13(19)17-8-6-16(7-9-17)11-4-5-12(15-10-11)18(20)21/h4-5,10H,6-9H2,1-3H3
InChIKey: SUWKOEMQNOBJEQ-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCN(C2=CC=C([N+]([O-])=O)N=C2)CC1

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (25%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (25%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (25%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 4 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Regulatory InformationStatus: Active Update: 17-12-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/16025

Hazard Classes and CategoriesAcute Tox. 4 (75%)

法規制情報

Regulatory InformationStatus: Active Update: 17-12-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/16025

安全データ

hs_code: 2933599590

化学と産業

応用分野 · 2 件

説明Tert-butyl 4-(6-nitropyridin-3-yl)piperazine-1-carboxylate is a pharmaceutical intermediate compound that can be used to synthesize the anticancer drug Palbociclib. Palbociclib is used to treat estrogen receptor-positive (ER+) and human epidermal growth factor receptor-negative (HER2-) breast cancer.

使用tert-butyl 4-(6-nitropyridin-3-yl)piperazine-1-carboxylate is used in preparation of Heterocyclic compound as cdk-hdac double-channel inhibitor.