2-propyl-1,3-thiazole-4-carboxylic acid

• ChemBase编号: 143922
• 分子式: C7H9NO2S
• 平均质量: 171.21686
• 单一同位素质量: 171.03539953
• SMILES: CCCc1nc(cs1)C(=O)O
• Canonical SMILES: CCCc1nc(cs1)C(=O)O
• InChI: InChI=1S/C7H9NO2S/c1-2-3-6-8-5(4-11-6)7(9)10/h4H,2-3H2,1H3,(H,9,10)
• InChIKey: MBWVPULRFTYSNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-propyl-1,3-thiazole-4-carboxylic acid
• IUPAC传统名: 2-propyl-1,3-thiazole-4-carboxylic acid
• 别名: 2-Propyl-1,3-thiazole-4-carboxylic acid; 2-propyl-1,3-thiazole-4-carboxylic acid

登记号

• CAS号: 769123-53-7
• MDL号: MFCD09864422
• PubChem SID: 162238139
• PubChem CID: 18435762

理论计算性质

• Acid pKa: 3.2004938
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.35020912
• LogD (pH = 7.4): -1.5048392
• Log P: 1.9436411
• 摩尔折射率: 41.8192 cm^3
• 极化性: 15.98556 Å^3
• 极化表面积: 50.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C7H9NO2S

详细说明

Sigma Aldrich - CBR00412

Other Notes
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