trifluoroacetic acid ethyl 2-(morpholin-3-ylformamido)acetate

• ChemBase编号: 248200
• 分子式: C11H17F3N2O6
• 平均质量: 330.2576896
• 单一同位素质量: 330.10387093
• SMILES: C(C(=O)O)(F)(F)F.C(=O)(C1NCCOC1)NCC(=O)OCC
• Canonical SMILES: OC(=O)C(F)(F)F.CCOC(=O)CNC(=O)C1NCCOC1
• InChI: InChI=1S/C9H16N2O4.C2HF3O2/c1-2-15-8(12)5-11-9(13)7-6-14-4-3-10-7;3-2(4,5)1(6)7/h7,10H,2-6H2,1H3,(H,11,13);(H,6,7)
• InChIKey: QRZPOPSIQGCERL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: trifluoroacetic acid ethyl 2-(morpholin-3-ylformamido)acetate
• IUPAC传统名: trifluoroacetic acid ethyl 2-(morpholin-3-ylformamido)acetate
• 别名: trifluoroacetic acid ethyl 2-(morpholin-3-ylformamido)acetate

登记号

• PubChem SID: 164304110
• PubChem CID: 71758408

理论计算性质

• Acid pKa: 12.3386545
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.846749
• LogD (pH = 7.4): -1.4746308
• Log P: -1.3240205
• 摩尔折射率: 51.919 cm^3
• 极化性: 20.87607 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.307

产品相关信息

• 纯度: 95%