(6Z)-6-hydrazinylidene-3-(4-methoxyphenyl)-1,6-dihydropyridazine

• ChemBase编号: 160718
• 分子式: C11H12N4O
• 平均质量: 216.23918
• 单一同位素质量: 216.10111102
• SMILES: n1c(cc/c(=N/N)/[nH]1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc/c(=N/N)/[nH]n1
• InChI: InChI=1S/C11H12N4O/c1-16-9-4-2-8(3-5-9)10-6-7-11(13-12)15-14-10/h2-7H,12H2,1H3,(H,13,15)
• InChIKey: ASGDUFOXUMFAMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (6Z)-6-hydrazinylidene-3-(4-methoxyphenyl)-1,6-dihydropyridazine
• IUPAC传统名: (3Z)-3-hydrazinylidene-6-(4-methoxyphenyl)-2H-pyridazine
• 别名: 3-Hydrazino-6-(p-methoxyphenyl)-pyridazine; 3-Hydrazinyl-6-(4-methoxyphenyl)-pyridazine; SKF 91957; 3-(p-Anisyl)-6-hydrazinopyridazine

登记号

• CAS号: 18772-76-4
• PubChem SID: 162254853
• PubChem CID: 15743872

理论计算性质

• Acid pKa: 11.448872
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0378411
• LogD (pH = 7.4): 1.0403026
• Log P: 1.0403972
• 摩尔折射率: 74.3227 cm^3
• 极化性: 23.243822 Å^3
• 极化表面积: 72.0 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: DMSO; Methanol
• 外观: Brown Solid
• 熔点: 144-150°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - A674000

An Intermediate for the synthesis of the drug Gabazine.