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115687-05-3 分子结构
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5-[4-(4-chlorobenzoyl)piperazin-1-yl]-8-nitroquinoline

ChemBase编号:153967
分子式:C20H17ClN4O3
平均质量:396.82698
单一同位素质量:396.0989181
SMILES和InChIs

SMILES:
c1cc2c(ccc(c2nc1)[N+](=O)[O-])N1CCN(CC1)C(=O)c1ccc(cc1)Cl
Canonical SMILES:
Clc1ccc(cc1)C(=O)N1CCN(CC1)c1ccc(c2c1cccn2)[N+](=O)[O-]
InChI:
InChI=1S/C20H17ClN4O3/c21-15-5-3-14(4-6-15)20(26)24-12-10-23(11-13-24)17-7-8-18(25(27)28)19-16(17)2-1-9-22-19/h1-9H,10-13H2
InChIKey:
KLNPVNZJCWIQSK-UHFFFAOYSA-N

引用这个纪录

CBID:153967 http://www.chembase.cn/molecule-153967.html

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名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
5-[4-(4-chlorobenzoyl)piperazin-1-yl]-8-nitroquinoline
IUPAC传统名
5-[4-(4-chlorobenzoyl)piperazin-1-yl]-8-nitroquinoline
别名
5-[4-(4-chlorobenzoyl)-1-piperazinyl]-8-nitroquinoline
B2
CPNQ
CAS号
115687-05-3
MDL号
MFCD02039810
PubChem SID
162248106
PubChem CID
3953303

数据来源

数据来源

所有数据来源 商品来源 非商品来源
数据来源 数据ID 价格
Sigma Aldrich
C3118 external link 加入购物车 请登录
数据来源 数据ID
PubChem 3953303 external link

理论计算性质

理论计算性质

JChem
质子受体 质子供体
LogD (pH = 5.5) 3.7110138  LogD (pH = 7.4) 3.7111597 
Log P 3.7111616  摩尔折射率 107.5292 cm3
极化性 40.88913 Å3 极化表面积 82.26 Å2
可自由旋转的化学键 里宾斯基五规则 true 

分子性质

分子性质

理化性质 安全信息 产品相关信息 生物活性(PubChem)
溶解度
DMSO: >5 mg/mL expand 查看数据来源
H2O: insoluble <2 mg/mL expand 查看数据来源
外观
brown solid expand 查看数据来源
欧盟危险性物质标志
有毒(Toxic) 有毒(Toxic) (T) expand 查看数据来源
联合国危险货物编号
2811 expand 查看数据来源
MSDS下载
下载链接 expand 查看数据来源
德国WGK号
3 expand 查看数据来源
联合国危险货物等级
6.1 expand 查看数据来源
联合国危险货物包装类别(PG)
3 expand 查看数据来源
危险公开号
25-36/37/38 expand 查看数据来源
安全公开号
26-45 expand 查看数据来源
GHS危险品标识
GHS06 expand 查看数据来源
GHS警示词
Danger expand 查看数据来源
GHS危险声明
H301-H315-H319-H335 expand 查看数据来源
GHS警示性声明
P261-P301 + P310-P305 + P351 + P338 expand 查看数据来源
个人保护装置
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand 查看数据来源
RID/ADR
UN 2811 6.1/PG 3 expand 查看数据来源
保存温度
2-8°C expand 查看数据来源
纯度
≥98% (HPLC) expand 查看数据来源
Empirical Formula (Hill Notation)
C20H17ClN4O3 expand 查看数据来源

详细说明

详细说明

Sigma Aldrich Sigma Aldrich
Sigma Aldrich -  C3118 external link
Other Notes
Product is air sensitive.
Biochem/physiol Actions
Misfolded proteins accumulate in many neurodegenerative diseases, including huntingtin in Huntington′s disease and alpha-synuclein in Parkinson′s disease. The disease-causing proteins can take various conformations and are prone to aggregate and form larger cytoplasmic or nuclear inclusions. CPNQ (B2) was identified as a compound that promotes inclusion formation in cellular models of both Huntington′s disease and Parkinson′s disease. Despite the aggregate-forming specifics the compound prevents huntingtin-mediated proteasome dysfunction and reduces alpha-synuclein-mediated toxicity. These results demonstrate that compounds that increase inclusion formation may actually lessen cellular pathology in both Huntington′s and Parkinson′s diseases, suggesting a therapeutic approach for neurodegenerative diseases caused by protein misfolding. The ability of B2 to prevent toxicity, despite increasing inclusions, suggests that inclusions are beneficial rather than toxic, which will be further explored as the molecular target and mechanism. CPNQ (B2) is a desirable tool for both Huntington′s and Parkinson′s research.

参考文献

参考文献

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专利

专利

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互联网资源

互联网资源

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