4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoic acid

• ChemBase编号: 14817
• 分子式: C11H10N2O4S
• 平均质量: 266.2731
• 单一同位素质量: 266.03612781
• SMILES: C1(C(=O)N(C(=O)S1)C)Nc1ccc(cc1)C(=O)O
• Canonical SMILES: O=C1SC(C(=O)N1C)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C11H10N2O4S/c1-13-9(14)8(18-11(13)17)12-7-4-2-6(3-5-7)10(15)16/h2-5,8,12H,1H3,(H,15,16)
• InChIKey: HGVOGVKWWMNDCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoic acid
• IUPAC传统名: 4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoic acid
• 别名: 4-(3-Methyl-2,4-dioxo-thiazolidin-5-ylamino)-benzoic acid

登记号

• MDL号: MFCD04113980
• PubChem SID: 160978124
• PubChem CID: 2793674

理论计算性质

• Acid pKa: 4.7010508
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.41717783
• LogD (pH = 7.4): -1.3606192
• Log P: 1.279356
• 摩尔折射率: 66.8814 cm^3
• 极化性: 24.939718 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false