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

• ChemBase编号: 260368
• 分子式: C12H15BrN2S
• 平均质量: 299.2299
• 单一同位素质量: 298.01393149
• SMILES: n1c(sc(c1C)Cc1c(C)cccc1)N.Br
• Canonical SMILES: Nc1sc(c(n1)C)Cc1ccccc1C.Br
• InChI: InChI=1S/C12H14N2S.BrH/c1-8-5-3-4-6-10(8)7-11-9(2)14-12(13)15-11;/h3-6H,7H2,1-2H3,(H2,13,14);1H
• InChIKey: BZFIAIUFLUNKNV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD12197186
• PubChem SID: 164316278
• PubChem CID: 45791560

理论计算性质

• Acid pKa: 17.540121
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1971796
• LogD (pH = 7.4): 3.3539417
• Log P: 3.3563876
• 摩尔折射率: 64.7481 cm^3
• 极化性: 24.107296 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: 223 - 225°C
• 疏水性(logP): 3.194

产品相关信息

• 纯度: 95%