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

• ChemBase ID: 174153
• Molecular Formular: C5H9NO
• Molecular Mass: 102.10902451
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(^1^3C)methyl(2,5-^1^3C₂)pyrrolidin-2-one
• IUPAC Traditional name: 1-(^1^3C)methyl(2,5-^1^3C₂)pyrrolidin-2-one
• Synonyms: 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

Database IDs

• PubChem SID: 164230063
• PubChem CID: 71750537

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.35593337
• LogD (pH = 7.4): -0.35593325
• Log P: -0.35593322
• Molar Refractivity: 27.1546 cm^3
• Polarizability: 10.429774 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

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

REFERENCES

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