methyl 4-hydroxy-2-(trifluoromethyl)thieno[3,4-b]pyridine-7-carboxylate

• ChemBase编号: 8435
• 分子式: C10H6F3NO3S
• 平均质量: 277.2197496
• 单一同位素质量: 277.00204872
• SMILES: c1c(nc2c(c1O)csc2C(=O)OC)C(F)(F)F
• Canonical SMILES: COC(=O)c1scc2c1nc(cc2O)C(F)(F)F
• InChI: InChI=1S/C10H6F3NO3S/c1-17-9(16)8-7-4(3-18-8)5(15)2-6(14-7)10(11,12)13/h2-3,15H,1H3
• InChIKey: DFQIXQDYVCVGCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-hydroxy-2-(trifluoromethyl)thieno[3,4-b]pyridine-7-carboxylate
• IUPAC传统名: methyl 4-hydroxy-2-(trifluoromethyl)thieno[3,4-b]pyridine-7-carboxylate
• 别名: methyl 4-hydroxy-2-(trifluoromethyl)thieno[3,4-b]pyridine-7-carboxylate; Methyl 4-hydroxy-6-(trifluoromethyl)thieno-[3,4-b]-pyridine-1-carboxylate; Methyl 4-hydroxy-2-(trifluoromethyl)thieno[3,4-b]pyridine-7-carboxylate; Methyl 4-hydroxy-6-(trifluoromethyl)thieno[3,4-b]pyridine-1-carboxylate 97%

登记号

• CAS号: 175203-39-1
• MDL号: MFCD00173841
• PubChem SID: 160971742
• PubChem CID: 2775426

理论计算性质

• Acid pKa: 8.815671
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.007187
• LogD (pH = 7.4): 2.991381
• Log P: 3.0073924
• 摩尔折射率: 56.4771 cm^3
• 极化性: 22.013279 Å^3
• 极化表面积: 59.42 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

• 熔点: 144-145°C

安全信息

• 保存注意事项: Irritant/Stench
• TSCA收录: false

产品相关信息

• 纯度: 97%