1-(2-hydroxy-4-methoxyphenyl)ethan-1-one

• ChemBase编号: 72968
• 分子式: C9H10O3
• 平均质量: 166.1739
• 单一同位素质量: 166.06299418
• SMILES: c1(c(cc(cc1)OC)O)C(=O)C
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)C
• InChI: InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3
• InChIKey: UILPJVPSNHJFIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxy-4-methoxyphenyl)ethan-1-one
• IUPAC传统名: paeonol
• 别名: 丹皮酚; 2′-羟基-4′-甲氧基苯乙酮; 2'-羟基-4'-甲氧基苯乙酮; Paeonol; Peonol; Paeonol; Paeonol; 2′-Hydroxy-4′-methoxyacetophenone; 1-(2-hydroxy-4-methoxyphenyl)ethanone; 2'-Hydroxy-4'-methoxyacetophenone; 2-HYDROXY-4-METHOXYACETOPHENONE; 1-(2-Hydroxy-4-methoxyphenyl)ethan-1-one; 2'-Hydroxy-4'-methoxyacetophenone; 2'-Hydroxy-4'-methoxyacetophenone

登记号

• CAS号: 552-41-0
• EC号: 209-012-2
• MDL号: MFCD00008730
• Beilstein号: 1282794
• PubChem SID: 162037888; 24895579
• PubChem CID: 11092
• 维基百科标题: Paeonol

理论计算性质

• Acid pKa: 9.054082
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7195364
• LogD (pH = 7.4): 1.7102044
• Log P: 1.7196567
• 摩尔折射率: 44.9049 cm^3
• 极化性: 17.196907 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Oil
• 熔点: 48-50 °C(lit.); 48-50°C; 48-50°C
• 闪点: >110°C; >110°C(230°F); 113 °C; 235.4 °F

安全信息

• 保存条件: -20°C
• 保存注意事项: Irritant
• RTECS编号: RT1215000
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20/21/22-36/37/38; 22-36/37/38
• 安全公开号: 26-28-36/37/39-45; 26-36/37
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H312-H315-H319-H332-H335; H302-H315-H319-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

产品相关信息

• 纯度: 98%; 99%
• 成盐信息: Free Base
• 线性分子式: HOC6H3(OCH3)COCH3

详细说明

MP Biomedicals - 05213664

MP Biomedicals Rare Chemical collection

Selleck Chemicals - S2339

Research Area: Immunology , Inflammation , Neurological Disease
Biological Activity:
Paeonol(Peonol) is a major component extracted from Chinese herbs moutan cortex and Cynanchum paniculatum, and exists as white needle crystal with relatively low melting point of (51-52)℃. Paeonol was widely used as sedative, analgesia,anti-inflammatory, an anaphylaxis, anti-arrhythmia, immunoregulation,antitumor, with better nonanalgesia-dependence, tolerance and less side effects, but information on its disposition and pharmacokinetic characteristics in human body is extremely incomplete. [1]

Sigma Aldrich - H35803

包装
1, 10 g in glass bottle

参考文献

• http://www.qlhcpi.com/chengguo/lunwen_009.pdf