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

• ChemBase编号: 143837
• 分子式: C8H11NO2S
• 平均质量: 185.24344
• 单一同位素质量: 185.0510496
• SMILES: Cc1c(sc(n1)C(C)C)C(=O)O
• Canonical SMILES: CC(c1nc(c(s1)C(=O)O)C)C
• InChI: InChI=1S/C8H11NO2S/c1-4(2)7-9-5(3)6(12-7)8(10)11/h4H,1-3H3,(H,10,11)
• InChIKey: MLCHZLUFNGBRSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxylic acid
• IUPAC传统名: 2-isopropyl-4-methyl-1,3-thiazole-5-carboxylic acid
• 别名: 2-Isopropyl-4-methyl-1,3-thiazole-5-carboxylic acid; 2-isopropyl-4-methyl-1,3-thiazole-5-carboxylic acid

登记号

• CAS号: 137267-29-9
• MDL号: MFCD09864423
• PubChem SID: 162238054
• PubChem CID: 15093930

理论计算性质

• Acid pKa: 3.1097152
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4648416
• LogD (pH = 7.4): -1.5436087
• Log P: 1.920018
• 摩尔折射率: 46.5403 cm^3
• 极化性: 17.731752 Å^3
• 极化表面积: 50.19 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: 169 - 171°C
• 疏水性(logP): 2.257

产品相关信息

• 纯度: 95%
• Empirical Formula (Hill Notation): C8H11NO2S

详细说明

Sigma Aldrich - CBR00594

Other Notes
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