5-methyl-1,3-dioxo-2-(2,2,2-trifluoroethyl)-2,3,3a,4,5,7a-hexahydro-1H-isoindole-4-carboxylic acid

• ChemBase编号: 263938
• 分子式: C12H12F3NO4
• 平均质量: 291.2231896
• 单一同位素质量: 291.07184253
• SMILES: N1(C(=O)C2C(C1=O)C=CC(C2C(=O)O)C)CC(F)(F)F
• Canonical SMILES: OC(=O)C1C(C)C=CC2C1C(=O)N(C2=O)CC(F)(F)F
• InChI: InChI=1S/C12H12F3NO4/c1-5-2-3-6-8(7(5)11(19)20)10(18)16(9(6)17)4-12(13,14)15/h2-3,5-8H,4H2,1H3,(H,19,20)
• InChIKey: WOCMPGNCIWTDFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1,3-dioxo-2-(2,2,2-trifluoroethyl)-2,3,3a,4,5,7a-hexahydro-1H-isoindole-4-carboxylic acid
• IUPAC传统名: 5-methyl-1,3-dioxo-2-(2,2,2-trifluoroethyl)-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid
• 别名: 5-methyl-1,3-dioxo-2-(2,2,2-trifluoroethyl)-2,3,3a,4,5,7a-hexahydro-1H-isoindole-4-carboxylic acid

登记号

• MDL号: MFCD13196209
• PubChem SID: 164319848
• PubChem CID: 45792453

理论计算性质

• Acid pKa: 4.1436534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5276233
• LogD (pH = 7.4): -2.2264655
• Log P: 0.8445267
• 摩尔折射率: 61.0821 cm^3
• 极化性: 22.636463 Å^3
• 极化表面积: 74.68 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: 166 - 168°C
• 疏水性(logP): 0.653

产品相关信息

• 纯度: 95%