1-(13C)methyl(2,5-13C2)pyrrolidin-2-one

• ChemBase编号: 174153
• 分子式: C5H9NO
• 平均质量: 102.10902451
• 单一同位素质量: 102.07847843
• SMILES: [13CH2]1CC[13C](=O)N1[13CH3]
• Canonical SMILES: O=[13C]1CC[13CH2]N1[13CH3]
• InChI: InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3/i1+1,4+1,5+1
• InChIKey: SECXISVLQFMRJM-GEWHOUHMSA-N

名称和登记号

名称

• IUPAC标准名: 1-(^1^3C)methyl(2,5-^1^3C₂)pyrrolidin-2-one
• IUPAC传统名: 1-(^1^3C)methyl(2,5-^1^3C₂)pyrrolidin-2-one
• 别名: 1-(Methyl-13C3)-5-pyrrolidinone; 1-(Methyl-13C3)azacyclopentan-2-one; 1-(Methyl-13C3)-pyrrolidone; AgsolEx 1-13C3; M-Pyrol-13C3; Microposit 2001-13C3; N 0131-13C3; N-(Methyl-13C3)-2-ketopyrrolidine; N-(Methyl-13C3)-γ-butyrolactam; N-(Methyl-13C3)-butyrolactam; N-(Methyl-13C3)pyrrolidone; NMP-13C3; NSC 4594-13C3; Pharmasolve-13C3; Pyrol M-13C3; SL 1332-13C3; 1-Methyl-2-pyrrolidinone-13C3

登记号

• PubChem SID: 164230063
• PubChem CID: 71750537

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -0.35593337
• LogD (pH = 7.4): -0.35593325
• Log P: -0.35593322
• 摩尔折射率: 27.1546 cm^3
• 极化性: 10.429774 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M326123

Labelled 1-Methyl-2-pyrrolidinone (M326120). It is a versatile industrial solvent. NMP is currently approved for use only in veterinary pharmaceuticals. The determination of the disposition and metabolism of NMP in the rat will contribute toward understan

参考文献

• Southwell, D., et al.: J. Pharm. Pharmacol., 33, 3 (1981)
• Barry, W., et al.: J. Invest. Dermatol., 82, 49 (1981)