ethyl 4-(4-bromophenyl)-1-(4-methoxy-4-oxobutyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

• ChemBase编号: 154720
• 分子式: C19H23BrN2O5
• 平均质量: 439.30032
• 单一同位素质量: 438.07903385
• SMILES: CCOC(=O)C1=C(N(C(=O)NC1c1ccc(cc1)Br)CCCC(=O)OC)C
• Canonical SMILES: CCOC(=O)C1=C(C)N(C(=O)NC1c1ccc(cc1)Br)CCCC(=O)OC
• InChI: InChI=1S/C19H23BrN2O5/c1-4-27-18(24)16-12(2)22(11-5-6-15(23)26-3)19(25)21-17(16)13-7-9-14(20)10-8-13/h7-10,17H,4-6,11H2,1-3H3,(H,21,25)
• InChIKey: YFZRMRYVWWUQME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(4-bromophenyl)-1-(4-methoxy-4-oxobutyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• IUPAC传统名: ethyl 4-(4-bromophenyl)-1-(4-methoxy-4-oxobutyl)-6-methyl-2-oxo-3,4-dihydropyrimidine-5-carboxylate
• 别名: 4-(4-Bromophenyl)-5-(ethoxycarbonyl)-3,4-dihydro-6-methyl-2-oxo-1(2H)-pyrimidinebutanoic acid methyl ester; SW02

登记号

• CAS号: 1010820-68-4
• MDL号: MFCD17215960
• PubChem SID: 162248858
• PubChem CID: 44454748

理论计算性质

• Acid pKa: 12.598881
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3822823
• LogD (pH = 7.4): 2.3822799
• Log P: 2.3822823
• 摩尔折射率: 104.2615 cm^3
• 极化性: 40.067127 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: ≥20 mg/mL
• 外观: white to off-white powder

安全信息

• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 德国WGK号: 3
• 危险公开号: 25
• 安全公开号: 45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301
• GHS警示性声明: P301 + P310
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C19H23BrN2O5

详细说明

Sigma Aldrich - S5951

Biochem/physiol Actions
SW02 is a specific activator/agonist of Hsp70. Hsp70 is of particular interest in diseases caused by protein misfolding, such as tau and Aβ in Alzheimer′s. SW02 increases Hsp70 ATPase activity, resulting in increased tau protein but not other disease-related proteins in cells. Hsp70 prevents aggregation of Aβ peptide, as shown by treatment with SW02.