简介名称和标识符别名信息物化性质安全信息相关文献专业数据库参考相关产品

布帕伐醌 | 88426-33-9

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中文名称：布帕伐醌

英文名称： Buparvaquone

CAS No.： 88426-33-9

分子式： C₂₁H₂₆O₃

分子量： 326.429346561432

如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击：布帕伐醌结构式

MSDS：布帕伐醌MSDS

PubChem CID： 329826000

价格行情：布帕伐醌价格

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布帕伐醌的其他展现形式

相关化合物

(9ci)-2-乙基-3-羟基-1,4-萘二酮

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简介

布帕伐醌（Buparvaquone），是一种化学专业术语，分子式为C21H26O3。

名称和标识符

MDL	MFCD01712789
InChIKey	KLLIVCPQDTYMLC-UHFFFAOYSA-N
Inchi	1S/C21H26O3/c1-21(2,3)14-10-8-13(9-11-14)12-17-18(22)15-6-4-5-7-16(15)19(23)20(17)24/h4-7,13-14,24H,8-12H2,1-3H3
SMILES	O=C1C2C(=CC=CC=2)C(=O)C(CC2CCC(C(C)(C)C)CC2)=C1O
BRN	5566006

别名信息

- 中文别名 -

布帕伐醌
2-[(4-叔丁基环己基)甲基]-3-羟基-1,4-萘二酮
布怕伐醌
单晶冰糖

- 英文别名 -

Buparvaquone
3-[(4-tert-butylcyclohexyl)methyl]-4-hydroxynaphthalene-1,2-dione
2-((4-tert-Butylcyclohexyl)methyl)-3-hydroxy-1,4-naphthochinon
Buparvacuona [Spanish]
Buparvaquonum [Latin]

Butalex
BW 720C
UNII-0354RT7LG4
1,4-Naphthalenedione,2-[[4-(1,1-dimethylethyl)cyclohexyl]methyl]-3-
2-[[4-(1,1-Dimethylethyl)cyclohexyl]methyl]-3-hydroxy-1,4-naphthalenedione
2-[(4-tert-Butylcyclohexyl)methyl]-3-hydroxy-1,4-naphthoquinone
2-((4-tert-Butylcyclohexyl)methyl)-3-hydroxy-1,4-naphthoquinone
0354RT7LG4
MMV689480
2-((4-(1,1-Dimethylethyl)cyclohexyl)methyl)-3-hydroxy-1,4-naphthalenedione
(RS,RS,RS,RS)-2-((4-ter
2-[[4-(1,1-Dimethylethyl)cyclohexyl]methyl]-3-hydroxy-1,4-naphthalenedione (ACI)

物化性质

实验特性

LogP	5.12030
PSA	54.37000
折射率	1.574
沸点	460.7°C at 760 mmHg
熔点	178-188°C
闪点	246.536°C
溶解度	DMSO: soluble
颜色与性状	黄色结晶固体
密度	1.158

计算特性

精确分子量	326.18800
氢键供体数量	1
氢键受体数量	3
可旋转化学键数量	3
同位素质量	326.188
重原子数量	24
复杂度	544
同位素原子数量	0
确定原子立构中心数量	0
不确定原子立构中心数量	0
确定化学键立构中心数量	0
不确定化学键立构中心数量	0
共价键单元数量	1
拓扑分子极性表面积	54.4

安全信息

RTECS号	QJ5766600
WGK Germany	3
危险品运输编号	NONH for all modes of transport
危害声明	H302-H315-H319-H335
警示性声明	P273; P501
储存条件	Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month
信号词	None
毒性	LD50 orally in rats: >2 g/kg (Hudson)

相关文献

1. tert-Butylhydroperoxide (TBHP) mediated oxidative cross-dehydrogenative coupling of quinoxalin-2(1H)-ones with 4-hydroxycoumarins, 4-hydroxy-6-methyl-2-pyrone and 2-hydroxy-1,4-naphthoquinone under metal-free conditions
Suraj Sharma,Nibedita Baruah Dutta,Mayurakhi Bhuyan,Babulal Das,Gakul Baishya Org. Biomol. Chem. 2020 18 6537
2. Palladium(ii)-catalyzed hydroxy-involved enolate-type efficient C–C functionalization of hydroxynaphthoquinones at room temperature
Nan Wang,Xingsen Wu,Taoyu Qin,Jianrui Zhou,Qidong You,Xiaojin Zhang RSC Adv. 2016 6 104126
3. Antioxidant and anticancer activities of supramolecularly controlled magnetostructural halo-oximes of lawsone
Santosh B. Zaware,Rajesh G. Gonnade,Darbha Srinivas,Ayesha Khan,Sandhya Y. Rane New J. Chem. 2011 35 1615
4. Current leishmaniasis drug discovery
Alessandra Campbell Pinheiro,Marcus Vinícius Nora de Souza RSC Med. Chem. 2022 13 1029
5. Combination of chiroptical, absorption and fluorescence spectroscopic methods reveals multiple, hydrophobicity-driven human serum albumin binding of the antimalarial atovaquone and related hydroxynaphthoquinone compounds
Ferenc Zsila,Ilona Fitos Org. Biomol. Chem. 2010 8 4905
6. Simple and effective route for synthesis of parvaquone, an antiprotozoal drug
Pravin C. Patil,Krishnacharya G. Akamanchi RSC Adv. 2014 4 58214
7. Targeting of the mitochondrion by dinuclear thiolato-bridged arene ruthenium complexes in cancer cells and in the apicomplexan parasite Neospora caninum
Afonso P. Basto,Nicoleta Anghel,Riccardo Rubbiani,Joachim Müller,David Stibal,Federico Giannini,Georg Süss-Fink,Vreni Balmer,Gilles Gasser,Julien Furrer,Andrew Hemphill Metallomics 2019 11 462

专业数据库参考

PubChemId	329826000

布帕伐醌 | 88426-33-9

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