化学品概述
基本信息
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中文名称:
鞣花酸
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中文别名:
2,3,7,8-四羟基-[1]-苯并吡喃并[5,4,3-CDE][1]苯并吡喃-5,10-二酮;倍原;二缩双(三羟基甲酸);鞣花酸;棓原;逆没食子酸;柔花酸;二缩双(三羟基苯甲酸)
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英文名称:
Ellagic acid
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英文别名:
4,3-cde)(1)benzopyran-5,10-dione,2,3,7,8-tetrahydroxy-(1)benzopyrano(;4,3-cde][1]benzopyran-5,10-dione,2,3,7,8-tetrahydroxy-[1]-Benzopyrano[5;alizarineyellow;c.i.55005;c.i.75270;elagostasine;eleagicacid;gallogen(astringent)
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分子式:
C14H6O8
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分子量:
302.19264 [g/mol]
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CAS:
476-66-4
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EINECS编号:
207-508-3
- MDL编号:
-
精确质量:
302.006267
- InChI:
- InChI Key:
-
MOL文件:
/Mol/476-66-4.mol
- PSA:
- LogP:
- FEMA编码:
- COE编码:
理化性质
-
外观性质:
powder;tan to gray
-
熔点:
≥350 °C
- 沸点:
-
密度:
1.667
- 折射率:
- 比旋光度:
- 闪点:
- 溶解性:
-
酸度系数(pKa):
<0.1 g/100 mL at 21 ºC
- 相对极性:
- PH值:
- 爆炸极限值(explosive limit):
-
敏感性:
Air & Light Sensitive
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储存条件:
Store at RT
- 检测方法:
- 蒸气压:
-
Merck:
14,3547
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BRN:
47549
- NIST化学物质信息:
-
EPA化学物质信息:
http://iaspub.epa.gov/sor_internet/registry/substreg/searchandretrieve/advancedsearch/search.do?search=?search=&searchCriteria(advancedCriteria)=casNumber=476-66-4
安全信息
-
危化品标志:
Xi
-
危化代码:
36/37/38
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安全代码:
26-36-36/37
- 海关编码/HS编码:
- 危化品运输编码:
-
WGK Germany:
3
-
RTECS:
DJ2620000
- TSCA:
- 危化等级:
- 包装类别:
- 毒理资料:
- 灭火剂:
应用领域
用于医药及化妆品,作抗氧剂,具有防癌及抑制病毒作用常见于多酚植物。谷胱甘肽S-转移酶的抑制剂,常用于检测血浆中XIIa 因子;抗氧化剂;DNA双链的保护剂。
制备方法/合成路线
参考资料
- Occurs free or combined in galls. Isoln from the kino of Eucalyptus maculata Hook and E. hemipholia F. Muell., Myrtaceae: Gell et al., Aust. J. Chem. 11, 372 (1958); Hills, Carle, ibid. 16, 147 (1963). Prepd by sodium persulfate oxidation of gallic acid or by acid hydrolysis of crude tannin from walnuts: Perkin, Nierenstein, J. Chem. Soc. 87, 1412 (1905); Jurd, J. Am. Chem. Soc. 78, 3445 (1956); 79, 6043 (1957). Purification: FR 1478523 (1967 to Prod. Chim. Celluloses Rey), C.A. 68, 78267r (1968). Physicochemical properties: Press, Hardcastle, J. Appl. Chem. 19, 247 (1969). Pharmacology: Bhargava et al., J. Pharm. Sci. 57, 1728 (1968). Ellagic acid is a potent antagonist of the mutagenicity of bay-region diol epoxides of several aromatic hydrocarbons. Inhibition of the mutagenicity of the ultimate carcinogenic metabolite of benzo[a]pyrene: A. W. Wood et al., Proc. Natl. Acad. Sci. USA 79, 5513 (1982). Study of the reaction between this metabolite and ellagic acid: J. M. Sayer et al., J. Am. Chem. Soc. 104, 5562 (1982). Brief discussion of ellagic acid as a prototype of a new class of cancer-preventing drugs: J. Fox, Chem. Eng. News 60, 26 (Oct. 25, 1982).
- MSDS
图谱
计算化学数据
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疏水参数计算参考值(XlogP):
1.1
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氢键供体数量 :
4
-
氢键受体数量:
8
-
可旋转化学键数量:
0
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拓扑分子机型表面积(TPSA) :
134
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重原子数量:
22
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形式电荷:
0
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复杂度:
475
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同位素原子数量:
0
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确定原子立构中心数量:
0
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不确定原子立构中心数量:
0
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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
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共价键单元数量:
1