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

• ChemBase编号: 260365
• 分子式: C12H15ClN2S
• 平均质量: 254.7789
• 单一同位素质量: 254.06444717
• SMILES: n1c(sc(c1C)Cc1cc(ccc1)C)N.Cl
• Canonical SMILES: Cc1cccc(c1)Cc1sc(nc1C)N.Cl
• InChI: InChI=1S/C12H14N2S.ClH/c1-8-4-3-5-10(6-8)7-11-9(2)14-12(13)15-11;/h3-6H,7H2,1-2H3,(H2,13,14);1H
• InChIKey: QBISKNSROGDABT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD12197363
• PubChem SID: 164316275
• PubChem CID: 45791558

理论计算性质

• Acid pKa: 17.542574
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1966746
• LogD (pH = 7.4): 3.3539324
• Log P: 3.3563876
• 摩尔折射率: 64.7481 cm^3
• 极化性: 24.107265 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: 197 - 199°C
• 疏水性(logP): 3.244

产品相关信息

• 纯度: 95%