5-[bis(carboxymethyl)amino]-3-(carboxymethyl)-4-cyanothiophene-2-carboxylic acid

• ChemBase编号: 129235
• 分子式: C12H10N2O8S
• 平均质量: 342.2814
• 单一同位素质量: 342.01578629
• SMILES: OC(=O)CN(CC(=O)O)c1c(C#N)c(CC(=O)O)c(s1)C(=O)O
• Canonical SMILES: N#Cc1c(sc(c1CC(=O)O)C(=O)O)N(CC(=O)O)CC(=O)O
• InChI: InChI=1S/C12H10N2O8S/c13-2-6-5(1-7(15)16)10(12(21)22)23-11(6)14(3-8(17)18)4-9(19)20/h1,3-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
• InChIKey: DJSXNILVACEBLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[bis(carboxymethyl)amino]-3-(carboxymethyl)-4-cyanothiophene-2-carboxylic acid
• IUPAC系统名: 5-[Bis(carboxymethyl)amino]-3-(carboxymethyl)-4-cyanothiophene-2-carboxylic acid
• IUPAC传统名: ranelic acid
• 别名: Ranelic acid

登记号

• CAS号: 135459-90-4
• PubChem SID: 162223529
• PubChem CID: 3052774
• Chemspider ID: 2314551
• KEGG ID: D08467
• 维基百科标题: Ranelic_acid

理论计算性质

• Acid pKa: 1.6335572
• 质子受体: 10
• 质子供体: 4
• LogD (pH = 5.5): -10.073735
• LogD (pH = 7.4): -13.106741
• Log P: 0.26756102
• 摩尔折射率: 72.991 cm^3
• 极化性: 27.494787 Å^3
• 极化表面积: 176.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true