ethyl 4-chloro-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxylate

• ChemBase编号: 80286
• 分子式: C13H12ClNO3
• 平均质量: 265.69228
• 单一同位素质量: 265.05057093
• SMILES: n1(c(=O)c(c(c2ccccc12)Cl)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1c(Cl)c2ccccc2n(c1=O)C
• InChI: InChI=1S/C13H12ClNO3/c1-3-18-13(17)10-11(14)8-6-4-5-7-9(8)15(2)12(10)16/h4-7H,3H2,1-2H3
• InChIKey: XUJQDJGGHFNYDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-chloro-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxylate
• IUPAC传统名: ethyl 4-chloro-1-methyl-2-oxoquinoline-3-carboxylate
• 别名: 4-Chloro-1,2-dihydro-3-(ethoxycarbonyl)-1-methyl-2-oxoquinoline; 4-Chloro-3-(ethoxycarbonyl)-1-methylquinolin-2(1H)-one; Ethyl 4-chloro-1,2-dihydro-1-methyl-2-oxoquinoline-3-carboxylate; ethyl 4-chloro-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxylate; 4-Chloro-1,2-dihydro-1-methyl-2-oxo-3-quinolinecarboxylic acid ethyl ester; Ethyl 4-chloro-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxylate; AI-1

登记号

• CAS号: 75483-04-4
• MDL号: MFCD00634787
• PubChem SID: 162067406
• PubChem CID: 606180

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.93855
• LogD (pH = 7.4): 1.93855
• Log P: 1.93855
• 摩尔折射率: 68.7033 cm^3
• 极化性: 26.15461 Å^3
• 极化表面积: 46.61 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: DMSO: ≥15 mg/mL
• 外观: white to tan powder

安全信息

• 保存注意事项: Irritant/Air Sensitive/Store under Argon/Keep Cold
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 43
• 安全公开号: 36/37
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H317
• GHS警示性声明: P280
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C13H12ClNO3

详细说明

Sigma Aldrich - SML0009

Biochem/physiol Actions
AI-1 promotes Nrf2 activation via the covalent modification of Kelch-like ECH-associated protein 1 (Keap1), a negative regulator of Nrf2. Biochemical studies indicate that an aromatic chloride present within the AI-1 molecule undergoes a nucleophilic aromatic substitution reaction with cysteine thiols of Keap1.