4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-amine hydrobromide

• ChemBase编号: 260361
• 分子式: C12H15BrN2S
• 平均质量: 299.2299
• 单一同位素质量: 298.01393149
• SMILES: n1c(sc(c1C)Cc1ccc(cc1)C)N.Br
• Canonical SMILES: Cc1ccc(cc1)Cc1sc(nc1C)N.Br
• InChI: InChI=1S/C12H14N2S.BrH/c1-8-3-5-10(6-4-8)7-11-9(2)14-12(13)15-11;/h3-6H,7H2,1-2H3,(H2,13,14);1H
• InChIKey: UWBJOARDXOYVJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-amine hydrobromide
• IUPAC传统名: 4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-amine hydrobromide
• 别名: 4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-amine hydrobromide

登记号

• MDL号: MFCD12197184
• PubChem SID: 164316271
• PubChem CID: 45791556

理论计算性质

• Acid pKa: 17.5457
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1961155
• LogD (pH = 7.4): 3.353922
• Log P: 3.3563876
• 摩尔折射率: 64.7481 cm^3
• 极化性: 24.106974 Å^3
• 极化表面积: 38.91 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

• 熔点: 242 - 244°C
• 疏水性(logP): 3.244

产品相关信息

• 纯度: 95%