3-(4-methyl-1,3-thiazol-5-yl)propanoic acid

• ChemBase编号: 144005
• 分子式: C7H9NO2S
• 平均质量: 171.21686
• 单一同位素质量: 171.03539953
• SMILES: Cc1c(scn1)CCC(=O)O
• Canonical SMILES: Cc1ncsc1CCC(=O)O
• InChI: InChI=1S/C7H9NO2S/c1-5-6(11-4-8-5)2-3-7(9)10/h4H,2-3H2,1H3,(H,9,10)
• InChIKey: HPMBMJNAPIPXFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)propanoic acid
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)propanoic acid
• 别名: 3-(4-Methyl-1,3-thiazol-5-yl)propanoic acid; 3-(4-methyl-1,3-thiazol-5-yl)propanoic acid

登记号

• CAS号: 6469-32-5
• MDL号: MFCD05864549
• PubChem SID: 162238222
• PubChem CID: 80940

理论计算性质

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 4.3621206
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.23927231
• LogD (pH = 7.4): -1.9768367
• Log P: 0.84012383
• 摩尔折射率: 41.7046 cm^3
• 极化性: 15.988513 Å^3
• 极化表面积: 50.19 Å^2

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C7H9NO2S

详细说明

Sigma Aldrich - CBR00359

Other Notes
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