2-[2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]acetic acid

• ChemBase编号: 122773
• 分子式: C8H6F3NO3
• 平均质量: 221.1333496
• 单一同位素质量: 221.02997772
• SMILES: c1(C(F)(F)F)cn(c(=O)cc1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1cc(ccc1=O)C(F)(F)F
• InChI: InChI=1S/C8H6F3NO3/c9-8(10,11)5-1-2-6(13)12(3-5)4-7(14)15/h1-3H,4H2,(H,14,15)
• InChIKey: PZNZKQDJXMHRPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]acetic acid
• IUPAC传统名: [2-oxo-5-(trifluoromethyl)pyridin-1-yl]acetic acid
• 别名: [2-oxo-5-(trifluoromethyl)-1(2H)-pyridinyl]acetic acid; (2-Oxo-5-trifluoromethyl-2H-pyridin-1-yl)-acetic acid; 2-(2-oxo-5-(trifluoromethyl)pyridin-1(2H)-yl)acetic acid

登记号

• CAS号: 308294-33-9
• MDL号: MFCD02073538
• PubChem SID: 162217126
• PubChem CID: 702585

理论计算性质

• Acid pKa: 3.4769704
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6874943
• LogD (pH = 7.4): -3.0558264
• Log P: 0.32630965
• 摩尔折射率: 44.2411 cm^3
• 极化性: 15.740814 Å^3
• 极化表面积: 57.61 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

• 熔点: 218 - 220°C
• 疏水性(logP): 0.856

产品相关信息

• 纯度: 95%