1-{[(2,6-dichloro-4-hydroxyphenyl)methylidene]amino}guanidine hydrochloride

• ChemBase编号: 170628
• 分子式: C8H9Cl3N4O
• 平均质量: 283.54226
• 单一同位素质量: 281.98419397
• SMILES: c1c(cc(c(c1Cl)/C=N/NC(=N)N)Cl)O.Cl
• Canonical SMILES: NC(=N)N/N=C/c1c(Cl)cc(cc1Cl)O.Cl
• InChI: InChI=1S/C8H8Cl2N4O.ClH/c9-6-1-4(15)2-7(10)5(6)3-13-14-8(11)12;/h1-3,15H,(H4,11,12,14);1H
• InChIKey: GJCHXTQBWSCNEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(2,6-dichloro-4-hydroxyphenyl)methylidene]amino}guanidine hydrochloride
• IUPAC传统名: 1-{[(2,6-dichloro-4-hydroxyphenyl)methylidene]amino}guanidine hydrochloride
• 别名: 2-[(2,6-Dichloro-4-hydroxyphenyl)methylene]hydrazinecarboximidamide Hydrochloride; 4-Hydroxy Guanabenz Hydrochloride

登记号

• PubChem SID: 164226538
• PubChem CID: 71749061

理论计算性质

• Acid pKa: 7.6253524
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.1601708
• LogD (pH = 7.4): 1.2922341
• Log P: 1.4410498
• 摩尔折射率: 81.0412 cm^3
• 极化性: 22.234102 Å^3
• 极化表面积: 94.49 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: Methanol
• 外观: Pale Pink Solid
• 熔点: 268-269°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - H942710

A metabolite of Guanabenz, an antihypertensive drug.

参考文献

• Fluck, E.R., et al.: Drug Development Res., 3, 91 (1983)