2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetic acid

• ChemBase编号: 30461
• 分子式: C5H5NO4S
• 平均质量: 175.1625
• 单一同位素质量: 174.99392865
• SMILES: N1C(=O)SC(C1=O)CC(=O)O
• Canonical SMILES: OC(=O)CC1SC(=O)NC1=O
• InChI: InChI=1S/C5H5NO4S/c7-3(8)1-2-4(9)6-5(10)11-2/h2H,1H2,(H,7,8)(H,6,9,10)
• InChIKey: NYOCHSASHNVXRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetic acid
• IUPAC传统名: (2,4-dioxo-1,3-thiazolidin-5-yl)acetic acid
• 别名: (2,4-Dioxo-1,3-thiazolidin-5-yl)acetic acid; (2,4-dioxo-1,3-thiazolidin-5-yl)acetic acid; (2,4-Dioxo-thiazolidin-5-yl)-acetic acid

登记号

• CAS号: 875-97-8
• MDL号: MFCD01165868
• PubChem SID: 160993768
• PubChem CID: 645030

理论计算性质

• Acid pKa: 3.4981923
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.374779
• LogD (pH = 7.4): -4.53449
• Log P: -0.35081193
• 摩尔折射率: 36.0689 cm^3
• 极化性: 14.381587 Å^3
• 极化表面积: 83.47 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: 172 - 174°C
• 分配系数: -0.322
• 疏水性(logP): -0.449

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

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

详细说明

Sigma Aldrich - CBR00200

Other Notes
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