2-[(3,4,5-trihydroxyphenyl)methylidene]propanedinitrile

• ChemBase编号: 105108
• 分子式: C10H6N2O3
• 平均质量: 202.16624
• 单一同位素质量: 202.03784206
• SMILES: Oc1cc(cc(O)c1O)C=C(C#N)C#N
• Canonical SMILES: N#CC(=Cc1cc(O)c(c(c1)O)O)C#N
• InChI: InChI=1S/C10H6N2O3/c11-4-7(5-12)1-6-2-8(13)10(15)9(14)3-6/h1-3,13-15H
• InChIKey: YZOFLYUAQDJWKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4,5-trihydroxyphenyl)methylidene]propanedinitrile
• IUPAC传统名: 2-[(3,4,5-trihydroxyphenyl)methylidene]propanedinitrile
• 别名: ([3,4,5-Trihydroxybenzylidene]malononitrile); Tyrphostin 25; RG-50875; TYRPHOSTIN A25

登记号

• CAS号: 118409-58-8
• PubChem SID: 162093279
• PubChem CID: 2061

理论计算性质

• Acid pKa: 7.140245
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.2521056
• LogD (pH = 7.4): 0.817456
• Log P: 1.2618644
• 摩尔折射率: 53.0355 cm^3
• 极化性: 19.090412 Å^3
• 极化表面积: 108.27 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; Chloroform; Dichloromethane; DMF; DMSO; Methanol
• 外观: Yellow Green Powder
• 熔点: ~220°C dec.

安全信息

• 保存条件: Room Temperature (15-30°C)
• 保存注意事项: Light Sensitive

产品相关信息

• 纯度: >99%

详细说明

MP Biomedicals - 02158821

Purity: >99%
A potent inhibitor of EGF receptor kinase activity^1,2,3 .

Toronto Research Chemicals - T925000

An inhibitor of epidermal growth factor receptor tyrosine kinase activity and has a reported IC50 of 15 μM for the autophosphorylation of the EGF-receptor.

参考文献

• Gazit, A., et al., (1989), J. Med. Chem. , 32 : 2344, (1989).
• Bilder, G.E., et al., Am J. Physiol. , 260 : C721, (1991).
• Yaish, P., et al., Science , 242 : 933, (1988).
• Gazit, A., et al.: J. Med. Chem., 32, 2344 (1989)