2,5-dioxopyrrolidin-1-yl (2,3,4,5,6-13C5,2H4)pyridine-3-carboxylate

• ChemBase编号: 175131
• 分子式: C10H8N2O4
• 平均质量: 226.13744903
• 单一同位素质量: 226.06853577
• SMILES: [13cH]1[13cH]n[13cH][13c]([13cH]1)[13C](=O)ON1C(=O)CCC1=O
• Canonical SMILES: O=C1CCC(=O)N1O[13C](=O)[13c]1[13cH][13cH][13cH]n[13cH]1
• InChI: InChI=1S/C10H8N2O4/c13-8-3-4-9(14)12(8)16-10(15)7-2-1-5-11-6-7/h1-2,5-6H,3-4H2/i1+1,2+1,5+1,6+1,7+1,10+1
• InChIKey: CWBHSNGMXKJGSM-MCDWIBCPSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dioxopyrrolidin-1-yl (2,3,4,5,6-^1^3C₅,^2H₄)pyridine-3-carboxylate
• IUPAC传统名: 2,5-dioxopyrrolidin-1-yl (2,3,4,5,6-^1^3C₅,^2H₄)pyridine-3-carboxylate
• 别名: 3-Pyridinecarboxylic Acid-13C6,d4 2,5-Dioxo-1-pyrrolidinyl Ester; N-(3-Pyridinyloyloxy-13C6,d4)succinimide; N-(Nicotinoyloxy-13C6,d4)succinimide; Succinimidyl Nicotinate-13C6,d4; Nicotinic Acid-13C6,d4 N-Hydroxysuccinimide Ester

登记号

• PubChem SID: 164231041
• PubChem CID: 46782476

理论计算性质

• Acid pKa: 17.69698
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.018963965
• LogD (pH = 7.4): -0.01727984
• Log P: -0.017258314
• 摩尔折射率: 51.7111 cm^3
• 极化性: 20.090801 Å^3
• 极化表面积: 76.57 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: Methanol
• 外观: Pale-Yellow Solid
• 熔点: 132-134°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - N429257

Used for clinical pharmacokinetic studies.

参考文献

• Kyte, J., et al.: J. Mol. Biol., 157, 105 (1982)
• Kamo, M., et al.: Eur. J. Biochem., 255, 162 (1982)
• Wu, C., et al.: Nat. Biotechnol., 21, 532 (1982)