methyl 2-{[cyano(2,3-difluorophenyl)methyl]amino}acetate

• ChemBase编号: 801319
• 分子式: C11H10F2N2O2
• 平均质量: 240.2061064
• 单一同位素质量: 240.07103401
• SMILES: O(C(=O)CNC(c1c(c(ccc1)F)F)C#N)C
• Canonical SMILES: COC(=O)CNC(c1cccc(c1F)F)C#N
• InChI: InChI=1S/C11H10F2N2O2/c1-17-10(16)6-15-9(5-14)7-3-2-4-8(12)11(7)13/h2-4,9,15H,6H2,1H3
• InChIKey: OPZUTFOVDDWZAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[cyano(2,3-difluorophenyl)methyl]amino}acetate
• IUPAC传统名: methyl 2-{[cyano(2,3-difluorophenyl)methyl]amino}acetate
• 别名: METHYL ([CYANO(2,3-DIFLUOROPHENYL)METHYL]AMINO)ACETATE

理论计算性质

• Acid pKa: 13.277101
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.188759
• LogD (pH = 7.4): 1.1887637
• Log P: 1.1887643
• 摩尔折射率: 55.4017 cm^3
• 极化性: 21.169947 Å^3
• 极化表面积: 62.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%