(1,2,3-13C3)propanediamide

• ChemBase编号: 172502
• 分子式: C3H6N2O2
• 平均质量: 105.06990451
• 单一同位素质量: 105.05299196
• SMILES: N[13C](=O)[13CH2][13C](=O)N
• Canonical SMILES: N[13C](=O)[13CH2][13C](=O)N
• InChI: InChI=1S/C3H6N2O2/c4-2(6)1-3(5)7/h1H2,(H2,4,6)(H2,5,7)/i1+1,2+1,3+1
• InChIKey: WRIRWRKPLXCTFD-VMIGTVKRSA-N

名称和登记号

名称

• IUPAC标准名: (1,2,3-^1^3C₃)propanediamide
• IUPAC传统名: (1,2,3-^1^3C₃)propanediamide
• 别名: Propanediamide-13C3; Malondiamide-13C3; Malonic Acid Diamide-13C3; Malonic Diamide-13C3; Malonodiamide-13C3; NSC 2134-13C3; Malonamide-13C3

登记号

• PubChem SID: 164228412
• PubChem CID: 71749879

理论计算性质

• Acid pKa: 12.8485365
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.9450026
• LogD (pH = 7.4): -1.945004
• Log P: -1.9450024
• 摩尔折射率: 22.6322 cm^3
• 极化性: 8.810432 Å^3
• 极化表面积: 86.18 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

• 溶解度: Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - M158002

Labelled Malonamide (M158000). Malonamide is used in the synthesis of malonamic acid, malonamate and malonamide derivative of some heterocyclic compounds with antiinflammatory activity.

参考文献

• Katagi T., et al.: Chem. Pharm. Bull., 33, 4878 (1985)