propan-2-yl 4-(2-chlorophenyl)-1-ethyl-2-methyl-5-oxo-1H,4H,5H,7H-furo[3,4-b]pyridine-3-carboxylate

• ChemBase编号: 153990
• 分子式: C20H22ClNO4
• 平均质量: 375.84598
• 单一同位素质量: 375.12373587
• SMILES: CCN1C(=C(C(C2=C1COC2=O)c1ccccc1Cl)C(=O)OC(C)C)C
• Canonical SMILES: CCN1C(=C(C(=O)OC(C)C)C(C2=C1COC2=O)c1ccccc1Cl)C
• InChI: InChI=1S/C20H22ClNO4/c1-5-22-12(4)16(20(24)26-11(2)3)17(13-8-6-7-9-14(13)21)18-15(22)10-25-19(18)23/h6-9,11,17H,5,10H2,1-4H3
• InChIKey: NPUSXSOBPNHOPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 4-(2-chlorophenyl)-1-ethyl-2-methyl-5-oxo-1H,4H,5H,7H-furo[3,4-b]pyridine-3-carboxylate
• IUPAC传统名: isopropyl 4-(2-chlorophenyl)-1-ethyl-2-methyl-5-oxo-4H,7H-furo[3,4-b]pyridine-3-carboxylate
• 别名: 4-(2-Chlorophenyl)-1-ethyl-2-methyl-5-oxo-1,4,5,7-tetrahydrofuro[3,4-b]pyridine-3-carboxylic acid isopropyl ester; BAY R3401

登记号

• CAS号: 100276-03-7
• MDL号: MFCD08705409
• PubChem SID: 162248129; 24891741
• PubChem CID: 9842599

理论计算性质

• Acid pKa: 14.90389
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4446347
• LogD (pH = 7.4): 3.4642055
• Log P: 3.4644608
• 摩尔折射率: 102.1379 cm^3
• 极化性: 38.72693 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: soluble15 mg/mL
• 外观: white solid

安全信息

• 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
• 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
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C20H22ClNO4

详细说明

Sigma Aldrich - B3936

包装
Light sensitive; store in amber vials.
Biochem/physiol Actions
BAY R3401 is a glycogen phosphorylase inhibitor. The racemic prodrug, BAY R3401, suppresses hepatic glycogenolysis. BAY W1807, the active metabolite of BAY R3401, inhibits muscle glycogen phosphorylase a and b. It has been investigated that the metabolites of BAY R3401 suppress hepatic glycogenolysis by allosteric inhibition and dephosphorylation of phosphorylase a.