3,6-dimethyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid

• ChemBase编号: 246156
• 分子式: C11H8F3NO2S
• 平均质量: 275.2469296
• 单一同位素质量: 275.02278416
• SMILES: c1(c(c2c(s1)nc(cc2C(F)(F)F)C)C)C(=O)O
• Canonical SMILES: Cc1nc2sc(c(c2c(c1)C(F)(F)F)C)C(=O)O
• InChI: InChI=1S/C11H8F3NO2S/c1-4-3-6(11(12,13)14)7-5(2)8(10(16)17)18-9(7)15-4/h3H,1-2H3,(H,16,17)
• InChIKey: LNZIYUHBIAJPDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid
• IUPAC传统名: 3,6-dimethyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid
• 别名: 3,6-dimethyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid

登记号

• MDL号: MFCD06660795
• PubChem SID: 164302066
• PubChem CID: 4961909

理论计算性质

• Acid pKa: 3.1703103
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.99251884
• LogD (pH = 7.4): -0.14125234
• Log P: 3.1537554
• 摩尔折射率: 59.8405 cm^3
• 极化性: 22.14744 Å^3
• 极化表面积: 50.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 259 - 261°C
• 疏水性(logP): 3.491

产品相关信息

• 纯度: 95%