5-[2-fluoro-5-(trifluoromethyl)phenoxy]pyrazine-2-carboxylic acid

• ChemBase编号: 59079
• 分子式: C12H6F4N2O3
• 平均质量: 302.1812528
• 单一同位素质量: 302.03145494
• SMILES: C(c1cc(Oc2ncc(nc2)C(=O)O)c(cc1)F)(F)(F)F
• Canonical SMILES: Fc1ccc(cc1Oc1cnc(cn1)C(=O)O)C(F)(F)F
• InChI: InChI=1S/C12H6F4N2O3/c13-7-2-1-6(12(14,15)16)3-9(7)21-10-5-17-8(4-18-10)11(19)20/h1-5H,(H,19,20)
• InChIKey: AMHPTTMMIMBNNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-fluoro-5-(trifluoromethyl)phenoxy]pyrazine-2-carboxylic acid
• IUPAC传统名: 5-[2-fluoro-5-(trifluoromethyl)phenoxy]pyrazine-2-carboxylic acid
• 别名: 5-[2-Fluoro-5-(trifluoromethyl)phenoxy]pyrazine-2-carboxylic acid

登记号

• MDL号: MFCD15731801
• PubChem SID: 162063842
• PubChem CID: 51342147

理论计算性质

• Acid pKa: 3.5710378
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7731195
• LogD (pH = 7.4): -0.65637594
• Log P: 2.6966293
• 摩尔折射率: 61.3728 cm^3
• 极化性: 22.477224 Å^3
• 极化表面积: 72.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false