6,6-dimethyl-1-phenyl-1,6-dihydro-1,3,5-triazine-2,4-diamine hydrochloride

• ChemBase编号: 244729
• 分子式: C11H16ClN5
• 平均质量: 253.73124
• 单一同位素质量: 253.10942322
• SMILES: C1(=NC(=NC(N1c1ccccc1)(C)C)N)N.Cl
• Canonical SMILES: NC1=NC(N(C(=N1)N)c1ccccc1)(C)C.Cl
• InChI: InChI=1S/C11H15N5.ClH/c1-11(2)15-9(12)14-10(13)16(11)8-6-4-3-5-7-8;/h3-7H,1-2H3,(H4,12,13,14,15);1H
• InChIKey: QDPFZWLLUCPLDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,6-dimethyl-1-phenyl-1,6-dihydro-1,3,5-triazine-2,4-diamine hydrochloride
• IUPAC传统名: 6,6-dimethyl-1-phenyl-1,3,5-triazine-2,4-diamine hydrochloride
• 别名: 6,6-dimethyl-1-phenyl-1,6-dihydro-1,3,5-triazine-2,4-diamine hydrochloride

登记号

• CAS号: 63979-37-3
• MDL号: MFCD00704894
• PubChem SID: 164300639
• PubChem CID: 102185

理论计算性质

• Acid pKa: 19.700163
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5551784
• LogD (pH = 7.4): -0.17671484
• Log P: 1.0971068
• 摩尔折射率: 64.0348 cm^3
• 极化性: 23.665606 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

• 熔点: 227 - 229°C
• 疏水性(logP): 0.182

产品相关信息

• 纯度: 95%
• 成盐信息: HCl