4-methyl-2-(4-methylphenoxymethyl)-1,3-thiazole-5-carboxylic acid

• ChemBase编号: 251946
• 分子式: C13H13NO3S
• 平均质量: 263.31222
• 单一同位素质量: 263.06161428
• SMILES: c1(c(nc(s1)COc1ccc(cc1)C)C)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)OCc1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C13H13NO3S/c1-8-3-5-10(6-4-8)17-7-11-14-9(2)12(18-11)13(15)16/h3-6H,7H2,1-2H3,(H,15,16)
• InChIKey: SEGXHAGGSWSNIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(4-methylphenoxymethyl)-1,3-thiazole-5-carboxylic acid
• IUPAC传统名: 4-methyl-2-(4-methylphenoxymethyl)-1,3-thiazole-5-carboxylic acid
• 别名: 4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-carboxylic acid

登记号

• MDL号: MFCD06858089
• PubChem SID: 164307856
• PubChem CID: 4980724

理论计算性质

• Acid pKa: 3.0381036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2781261
• LogD (pH = 7.4): -0.76320434
• Log P: 2.7068207
• 摩尔折射率: 68.3422 cm^3
• 极化性: 26.134995 Å^3
• 极化表面积: 59.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 237 - 239°C
• 疏水性(logP): 3.016

产品相关信息

• 纯度: 95%