2-[methoxy(naphthalen-1-yl)methylidene]propanedinitrile

• ChemBase编号: 61687
• 分子式: C15H10N2O
• 平均质量: 234.2527
• 单一同位素质量: 234.07931295
• SMILES: C(=C(c1c2c(ccc1)cccc2)OC)(C#N)C#N
• Canonical SMILES: COC(=C(C#N)C#N)c1cccc2c1cccc2
• InChI: InChI=1S/C15H10N2O/c1-18-15(12(9-16)10-17)14-8-4-6-11-5-2-3-7-13(11)14/h2-8H,1H3
• InChIKey: XQWRQOZYYLGZMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methoxy(naphthalen-1-yl)methylidene]propanedinitrile
• IUPAC传统名: 2-[methoxy(naphthalen-1-yl)methylidene]propanedinitrile
• 别名: 2-[methoxy(naphthalen-1-yl)methylidene]propanedinitrile; 2-(Methoxy-1-naphthalenylmethylene)propanedinitrile; 1-Naphthyl(methoxy) Propanedinitrile; 2-[Methoxy(naphthalen-1-yl)methylidene]-propanedinitrile

登记号

• CAS号: 221242-71-3
• MDL号: MFCD04116187
• PubChem SID: 162027428
• PubChem CID: 5046243

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5213177
• LogD (pH = 7.4): 2.5213177
• Log P: 2.5213177
• 摩尔折射率: 70.1865 cm^3
• 极化性: 27.273048 Å^3
• 极化表面积: 56.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: Pale Yellow Solid
• 熔点: 102-104°C

安全信息

• 保存条件: Refrigerator
• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%

详细说明

Toronto Research Chemicals - N378650

Use for tyrosine kinase src inhibitor design.

参考文献

• Levitzki, A., et al.: Science, 267, 1782 (1995)
• Smith, G., et al.: J. Biol. Chem., 272, 15804 (1995)
• Peet, D., et al.: Chem. Biol., 5, 13 (1995)