2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetic acid

• ChemBase编号: 12754
• 分子式: C5H5NO4S
• 平均质量: 175.1625
• 单一同位素质量: 174.99392865
• SMILES: C1(=O)N(C(=O)SC1)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)CSC1=O
• InChI: InChI=1S/C5H5NO4S/c7-3-2-11-5(10)6(3)1-4(8)9/h1-2H2,(H,8,9)
• InChIKey: WHBNKGILKCASDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetic acid
• IUPAC传统名: (2,4-dioxo-1,3-thiazolidin-3-yl)acetic acid
• 别名: (2,4-dioxo-1,3-thiazolidin-3-yl)acetic acid; (2,4-Dioxo-1,3-thiazolidin-3-yl)acetic acid; (2,4-Dioxo-thiazolidin-3-yl)-acetic acid

登记号

• CAS号: 31061-24-2
• MDL号: MFCD01579950
• PubChem SID: 160976061
• PubChem CID: 2770836

理论计算性质

• Acid pKa: 3.0850966
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9605353
• LogD (pH = 7.4): -4.03968
• Log P: -0.5761049
• 摩尔折射率: 36.5209 cm^3
• 极化性: 14.381475 Å^3
• 极化表面积: 74.68 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

• 分配系数: -0.334

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%
• Empirical Formula (Hill Notation): C5H5NO4S

详细说明

Sigma Aldrich - CBR00333

Other Notes
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