(2,4-dimethylphenyl)(3-methanesulfonylphenyl)methanamine hydrochloride

• ChemBase编号: 283092
• 分子式: C16H20ClNO2S
• 平均质量: 325.8535
• 单一同位素质量: 325.09032757
• SMILES: S(=O)(=O)(c1cc(C(c2c(cc(cc2)C)C)N)ccc1)C.Cl
• Canonical SMILES: Cc1ccc(c(c1)C)C(c1cccc(c1)S(=O)(=O)C)N.Cl
• InChI: InChI=1S/C16H19NO2S.ClH/c1-11-7-8-15(12(2)9-11)16(17)13-5-4-6-14(10-13)20(3,18)19;/h4-10,16H,17H2,1-3H3;1H
• InChIKey: LJMQNOICCBZWSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,4-dimethylphenyl)(3-methanesulfonylphenyl)methanamine hydrochloride
• IUPAC传统名: (2,4-dimethylphenyl)(3-methanesulfonylphenyl)methanamine hydrochloride
• 别名: (2,4-dimethylphenyl)(3-methanesulfonylphenyl)methanamine hydrochloride

登记号

• MDL号: MFCD20441736
• PubChem SID: 180668623
• PubChem CID: 54595611

理论计算性质

• Acid pKa: 19.694338
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.097068384
• LogD (pH = 7.4): 1.7249156
• Log P: 2.7504058
• 摩尔折射率: 82.9002 cm^3
• 极化性: 32.7921 Å^3
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 233 - 235°C
• 疏水性(logP): 1.749

产品相关信息

• 纯度: 95%