1-(4-hydroxy-3-methoxyphenyl)ethan-1-one

• ChemBase编号: 83879
• 分子式: C9H10O3
• 平均质量: 166.1739
• 单一同位素质量: 166.06299418
• SMILES: O=C(c1cc(c(cc1)O)OC)C
• Canonical SMILES: COc1cc(ccc1O)C(=O)C
• InChI: InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3
• InChIKey: DFYRUELUNQRZTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxy-3-methoxyphenyl)ethan-1-one
• IUPAC传统名: apocynin
• 别名: 乙酰香草酮; 香草乙酮; 4′-羟基-3′-甲氧基苯乙酮; 4′-羟基-3′-甲氧基苯乙酮; 香草乙酮; 4'-羟基-3-甲氧基苯乙酮; 1-(4-Hydroxy-3-methoxyphenyl)ethan-1-one; Acetovanillone; 4'-Hydroxy-3'-methoxyacetophenone; 1-(4-hydroxy-3-methoxyphenyl)ethanone; 4′-Hydroxy-3′-methoxyacetophenone; 4′-Hydroxy-3′-methoxyacetophenone; Acetovanillone; 4'-Hydroxy-3'-methoxyacetophenone; 1-(4-Hydroxy-3-methoxy-phenyl)ethanone; 4-Acetyl-2-methoxyphenol; 4-Acetylguaiacol; 4-Hydroxy-3-methoxyphenyl Methyl Ketone; Acetoguaiacon; Apocynine; NSC 209524; NSC 2146; Apocynin (Acetovanillone); 4'-Hydroxy-3'-methoxyacetophenone; Apocynin; ACETOVANILLONE; 4-Hydroxy-3-methoxyacetophenone; Apocynin

登记号

• CAS号: 498-02-2
• EC号: 207-854-5
• MDL号: MFCD00008747
• Beilstein号: 637373
• 默克索引号: 14741
• PubChem SID: 162070996; 24902039; 24890503; 24879455
• PubChem CID: 2214
• CHEBI ID: 2781
• CHEMBL: 346919
• Chemspider ID: 21106900
• KEGG ID: C11380
• 美国药典/FDA物质标识码: B6J7B9UDTR
• 维基百科标题: Apocynin
• Flavis Number: 7.142

理论计算性质

• Acid pKa: 8.27497
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0689336
• LogD (pH = 7.4): 1.0157177
• Log P: 1.0696567
• 摩尔折射率: 44.9049 cm^3
• 极化性: 17.196508 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

• 溶解度: Chloroform; Ethyl Acetate
• 外观: Powder; White to Off-White Solid
• 熔点: 112-115 °C; 112-115 °C(lit.); 112-115°C; 112-116°C; 114-116°C; 115°C
• 沸点: 263-265 °C/17 mmHg(lit.); 263-265°C; 295-300°C
• 闪点: 113 °C; 113°C; 235.4 °F
• 感官: vanilla

安全信息

• 保存条件: Refrigerator
• 保存注意事项: Irritant
• RTECS编号: AM8800000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 2
• 危险公开号: 36/37/38
• 安全公开号: 26-36; 26-37
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

药理学性质

• 作用靶点: Others
• 过敏源: no known allergens

产品相关信息

• 纯度: ≥97.0% (GC); ≥98%; 98%
• 级别: NI; purum
• 成盐信息: Free Base
• 线性分子式: HOC6H3(OCH3)COCH3
• 分类: Genuine Natural Compounds

详细说明

MP Biomedicals - 05207444

MP Biomedicals Rare Chemical collection

Toronto Research Chemicals - A727200

An inhibitor of NADPH oxidase (an enzyme responsible for reactive oxygen species production) and is useful in the treatment of various inflammatory diseases.

Sigma Aldrich - W508454

包装
1 kg in poly bottle
10 kg in comp drum
1 sample in glass bottle
100 g in poly bottle
25 kg in fiber drum

Sigma Aldrich - A10809

Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
包装
25, 100, 500 g in poly bottle

参考文献

• Imnpellizzeri, D. et al.: Biochem. Pharmac., 81, 636 (2011)
• Genovese, T. et al: Brain Res., 1372;