1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine hydrochloride

• ChemBase编号: 165177
• 分子式: C11H15Cl2N5
• 平均质量: 288.1763
• 单一同位素质量: 287.07045087
• SMILES: c1cc(ccc1Cl)N1C(=NC(=NC1(C)C)N)N.Cl
• Canonical SMILES: Clc1ccc(cc1)N1C(=NC(=NC1(C)C)N)N.Cl
• InChI: InChI=1S/C11H14ClN5.ClH/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8;/h3-6H,1-2H3,(H4,13,14,15,16);1H
• InChIKey: MOUAPRKJJUXEIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine hydrochloride
• IUPAC传统名: cycloguanil hydrochloride
• 别名: 1-(4-Chlorophenyl)-1,6-dihydro-6,6-dimethyl-1,3,5-triazine-2,4-diamine Hydrochloride; BN 2410; Chloroguanide Triazine Hydrochloride; Cycloguanil Hydrochloride; NSC 3074; Cycloguanil Hydrochloride

登记号

• CAS号: 152-53-4
• PubChem SID: 162259310
• PubChem CID: 9048

理论计算性质

• Acid pKa: 19.697128
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.85610664
• LogD (pH = 7.4): 0.86384606
• Log P: 1.7011515
• 摩尔折射率: 68.8396 cm^3
• 极化性: 25.545378 Å^3
• 极化表面积: 80.0 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: DMSO; Methanol; Water
• 外观: White Solid
• 熔点: 210-215°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - C987880

Antimalarial drug.

参考文献

• Carrington, et al.: Nature, 168, 1080 (1951)
• Mei, J., et al.: J. Nutr., 44, 281 (1951)
• Ericsson, O., et al.: Ther. Drug. Monit., 15, 334 (1951)
• , Parker, S., et al.: J. Clin. Pathol., 52, 633 (1951)
• Paci, A., et al.: J. Pharm. Biomed. Anal., 27, 1 (20