[3-({2-[2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl}amino)propyl]dimethylamine hydrate dihydrochloride

• ChemBase编号: 154692
• 分子式: C22H30Cl2N4O2
• 平均质量: 453.4052
• 单一同位素质量: 452.17458158
• SMILES: CN(C)CCCNc1c2ccccc2nc(n1)/C=C/c1ccc(cc1)OC.O.Cl.Cl
• Canonical SMILES: COc1ccc(cc1)/C=C/c1nc(NCCCN(C)C)c2c(n1)cccc2.O.Cl.Cl
• InChI: InChI=1S/C22H26N4O.2ClH.H2O/c1-26(2)16-6-15-23-22-19-7-4-5-8-20(19)24-21(25-22)14-11-17-9-12-18(27-3)13-10-17;;;/h4-5,7-14H,6,15-16H2,1-3H3,(H,23,24,25);2*1H;1H2
• InChIKey: JXIVIAMOMIONKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-({2-[2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl}amino)propyl]dimethylamine hydrate dihydrochloride
• IUPAC传统名: [3-({2-[2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl}amino)propyl]dimethylamine hydrate dihydrochloride
• 别名: N′-[2-[2-(4-Methoxyphenyl)ethenyl]-4-quinazolinyl]-N,N-dimethyl-1,3-propanediamine dihydrochloride hydrate; CP-31398 dihydrochloride hydrate

登记号

• MDL号: MFCD17215956
• PubChem SID: 162248830
• PubChem CID: 71311940

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0105324
• LogD (pH = 7.4): 2.6110442
• Log P: 4.6057105
• 摩尔折射率: 113.6961 cm^3
• 极化性: 43.694454 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: H2O: ≥20 mg/mL
• 外观: yellow

安全信息

• 保存条件: desiccated
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38
• 安全公开号: 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H413
• GHS警示性声明: P305 + P351 + P338
• 保存温度: 2-8°C

药理学性质

• 相关基因信息: human ... TP53(7157)mouse ... TP53(22059)rat ... TP53(24842)

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C22H26N4O·2HCl · xH2O

详细说明

Sigma Aldrich - PZ0115

Biochem/physiol Actions
CP-31398 dihyrochloride hydrate is a p53 stabilizer; apoptosis inducer.
Legal Information
Sold for research purposes under agreement from Pfizer Inc.