6-chloro-2-N-[(2H7)propan-2-yl]-1,3,5-triazine-2,4-diamine

• ChemBase编号: 160213
• 分子式: C6H10ClN5
• 平均质量: 187.6301
• 单一同位素质量: 187.06247303
• SMILES: c1(nc(nc(n1)N)NC(C)C)Cl
• Canonical SMILES: CC(Nc1nc(N)nc(n1)Cl)C
• InChI: InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)
• InChIKey: DFWFIQKMSFGDCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2-N-[(^2H₇)propan-2-yl]-1,3,5-triazine-2,4-diamine
• IUPAC传统名: 6-chloro-2-N-[(^2H₇)propan-2-yl]-1,3,5-triazine-2,4-diamine
• 别名: Desethylatrazine-d7; 2-Amino-4-(isopropyl-d7-amino)-6-chloro-triazine

登记号

• PubChem SID: 162254348
• PubChem CID: 46780290

理论计算性质

• Acid pKa: 14.58442
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5358521
• LogD (pH = 7.4): 1.5390487
• Log P: 1.5390896
• 摩尔折射率: 51.9738 cm^3
• 极化性: 17.545673 Å^3
• 极化表面积: 76.72 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; Dimethyl Sulfoxide; Dimethylformamide; Ether; Ethyl Acetate; Me
• 外观: White Solid
• 熔点: 122-132°C

安全信息

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

详细说明

Toronto Research Chemicals - A611752

Studies have shown compounds of this nature are of pharmacological interest. Also has been shown to inhibit the growth of plants.