2-[2-sulfanyl(3,3,3-2H3)propanamido](2-13C)acetic acid

• ChemBase编号: 178663
• 分子式: C5H9NO3S
• 平均质量: 164.18751484
• 单一同位素质量: 164.03366899
• SMILES: C(C(=O)N[13CH2]C(=O)O)(S)C
• Canonical SMILES: CC(C(=O)N[13CH2]C(=O)O)S
• InChI: InChI=1S/C5H9NO3S/c1-3(10)5(9)6-2-4(7)8/h3,10H,2H2,1H3,(H,6,9)(H,7,8)/i2+1
• InChIKey: YTGJWQPHMWSCST-VQEHIDDOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-sulfanyl(3,3,3-^2H₃)propanamido](2-^1^3C)acetic acid
• IUPAC传统名: [2-sulfanyl(3,3,3-^2H₃)propanamido](^1^3C)acetic acid
• 别名: N-(2-Mercapto-1-oxopropyl)glycine-13C,d3; N-(2-Mercaptopropionyl)glycine-13C,d3; Acadione-13C,d3; Capen-13C,d3; Captimer-13C,d3; Epatiol-13C,d3; Hepadigest-13C,d3; Meprin-13C,d3; Mucolysin-13C,d3; Sutilan-13C,d3; Thiolpropionamidoacetic Acid-13C,d3; Thiopronin-13C,d3; Thiopronine-13C,d3; Tiopronin-13C,d3

登记号

• PubChem SID: 164234573
• PubChem CID: 45040535

理论计算性质

• Acid pKa: 3.8646846
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.1731064
• LogD (pH = 7.4): -3.7692945
• Log P: -0.53329927
• 摩尔折射率: 37.7703 cm^3
• 极化性: 14.847878 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Ethyl Acetate; Methanol,
• 外观: White Solid
• 熔点: 95-97°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - T444783

Labelled Tiopronin. It is used as antidote (heavy metal poisoning); hepatoprotectant; mucolytic.

参考文献

• Capasso, F., et al.: Agents Actions, 11, 741 (1981)
• Amor, B., et al.: Arthritis Rheum., 25, 698 (1981)
• Ichida, F., et al.: J. Int. Med. Res., 10, 325 (1981)