methyl 2-{4-[(2-cyanopyridin-4-yl)oxy]phenyl}acetate

• ChemBase编号: 242203
• 分子式: C15H12N2O3
• 平均质量: 268.26738
• 单一同位素质量: 268.08479225
• SMILES: N#Cc1nccc(c1)Oc1ccc(CC(=O)OC)cc1
• Canonical SMILES: COC(=O)Cc1ccc(cc1)Oc1ccnc(c1)C#N
• InChI: InChI=1S/C15H12N2O3/c1-19-15(18)8-11-2-4-13(5-3-11)20-14-6-7-17-12(9-14)10-16/h2-7,9H,8H2,1H3
• InChIKey: LWDJEZHDBSUKAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{4-[(2-cyanopyridin-4-yl)oxy]phenyl}acetate
• IUPAC传统名: methyl 2-{4-[(2-cyanopyridin-4-yl)oxy]phenyl}acetate
• 别名: methyl 2-{4-[(2-cyanopyridin-4-yl)oxy]phenyl}acetate

登记号

• MDL号: MFCD22565997
• PubChem SID: 164298113
• PubChem CID: 71756957

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2813454
• LogD (pH = 7.4): 2.2814481
• Log P: 2.2814493
• 摩尔折射率: 71.5682 cm^3
• 极化性: 27.886337 Å^3
• 极化表面积: 72.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 120 - 122°C
• 疏水性(logP): 2.249

产品相关信息

• 纯度: 95%