1-[2-(propan-2-ylidene)hydrazin-1-yl]phthalazine

• ChemBase编号: 158969
• 分子式: C11H12N4
• 平均质量: 200.23978
• 单一同位素质量: 200.1061964
• SMILES: c1ccc2c(c1)c(nnc2)NN=C(C)C
• Canonical SMILES: CC(=NNc1nncc2c1cccc2)C
• InChI: InChI=1S/C11H12N4/c1-8(2)13-15-11-10-6-4-3-5-9(10)7-12-14-11/h3-7H,1-2H3,(H,14,15)
• InChIKey: AKFJXINWDQGPHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(propan-2-ylidene)hydrazin-1-yl]phthalazine
• IUPAC传统名: 1-[2-(propan-2-ylidene)hydrazin-1-yl]phthalazine
• 别名: 1(2H)-Phthalazinone (1-Methylethylidene)hydrazone; HAH; Hydralazine Acetone Azine; Hydralazine Acetone Hydrazone; Acetone Hydralazine Hydrazone; ACETONE PHTHALAZIN-1-YL-HYDRAZONE

登记号

• CAS号: 56173-18-3
• PubChem SID: 162253104
• PubChem CID: 41772

理论计算性质

• Acid pKa: 12.418641
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5165203
• LogD (pH = 7.4): 1.5720611
• Log P: 1.6076363
• 摩尔折射率: 62.4026 cm^3
• 极化性: 23.460087 Å^3
• 极化表面积: 50.17 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; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Dark Yellow Solid
• 熔点: 99-102°C

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

产品相关信息

• 纯度: 98%

详细说明

Toronto Research Chemicals - A163875

A major metabolite of Hydralazine (H716531).

参考文献

• Criscione, L., et al.: J. Cardiov. Pharmacol., 8, 420 (1986)
• Lessen, T., et al.: J. Pharm. Sci., 85, 326 (1986)