2-(4-chlorophenoxy)-2-methylpropanoic acid

• ChemBase编号: 25721
• 分子式: C10H11ClO3
• 平均质量: 214.64554
• 单一同位素质量: 214.03967189
• SMILES: C(C(=O)O)(Oc1ccc(Cl)cc1)(C)C
• Canonical SMILES: OC(=O)C(Oc1ccc(cc1)Cl)(C)C
• InChI: InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)
• InChIKey: TXCGAZHTZHNUAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenoxy)-2-methylpropanoic acid
• IUPAC传统名: clofibric acid; fibrates
• 别名: α-(对氯苯氧基)异丁酸; 降固醇酸; 4-氯苯氧异丁酸; α-(p-CHLOROPHENOXY)ISOBUTYRIC ACID; 2-(p-CHLOROPHENOXY)-2-METHYLPROPIONIC ACID; Clofibrin; Chlorofibrinic acid; α-(p-Chlorophenoxy)isobutyric acid; Clofibric acid; 2-(p-Chlorophenoxy)-2-methylpropionic acid; 2-(4-Chlorophenoxy)-2-methylpropanoic acid; p-Chlorophenoxyisobutyric acid; PCIB; 2-(p-Chlorophenoxy)-2-methyl-propionic acid; α-(p-Chlorophenoxy)isobutyric acid; CLOFIBRIC ACID; 2-(4-Chlorophenoxy)-2-methylpropanoic Acid; 2-(p-Chlorophenoxy)-2-methylpropionic Acid; Chlorophibrinic Acid; Arteriohom; Regulipid

登记号

• CAS号: 882-09-7
• EC号: 212-925-9
• MDL号: MFCD00004192
• PubChem SID: 160989028; 24851846
• PubChem CID: 2797
• CHEBI ID: 34648
• CHEMBL: 683
• Chemspider ID: 2695
• KEGG ID: D07723
• 美国药典/FDA物质标识码: 53PF01Q249
• 维基百科标题: Clofibric_acid

理论计算性质

• Acid pKa: 3.3717146
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7845361
• LogD (pH = 7.4): -0.51076025
• Log P: 2.8991327
• 摩尔折射率: 52.6178 cm^3
• 极化性: 20.796692 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Pale Yellow Solid; White to yellow solid
• 熔点: 118-123 °C; 120-122 °C(lit.); 120-122°C; 120-122°C

安全信息

• 保存条件: Refrigerator; Room Temperature (15-30°C)
• 保存注意事项: Harmful; IRRITANT
• RTECS编号: UE9455000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22; R:22
• 安全公开号: 36; S:36/37/39
• TSCA收录: false
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

药理学性质

• 作用靶点: Others
• 相关基因信息: human ... PPARA(5465), PPARG(5468)mouse ... Ppara(19013), Pparg(19016)

产品相关信息

• 纯度: 95+%; 97%
• 成盐信息: Free Base
• 线性分子式: ClC6H4OC(CH3)2CO2H

详细说明

MP Biomedicals - 05221654

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05211868

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02150701

Crystalline

Toronto Research Chemicals - C586930

Antilipemic.

Sigma Aldrich - 197777

包装
50 g in poly bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 197777.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

参考文献

• Chang, et al.: Biochem. Pharmacol., 16, 2053 (1967)
• Walsh, et al.: Arch. Biochem. Biophys., 130, 7 (1967)
• Witiak, et al.: J. Med. Chem., 14, 754 (1967)