5-hydroxy-1-methylpyrrolidin-2-one

• ChemBase ID: 170904
• Molecular Formular: C5H9NO2
• Molecular Mass: 115.13046
• Monoisotopic Mass: 115.06332853
• SMILES: C1CC(N(C1=O)C)O
• Canonical SMILES: OC1CCC(=O)N1C
• InChI: InChI=1S/C5H9NO2/c1-6-4(7)2-3-5(6)8/h4,7H,2-3H2,1H3
• InChIKey: RMBHYULORNYSOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-1-methylpyrrolidin-2-one
• IUPAC Traditional name: 5-hydroxy-1-methylpyrrolidin-2-one
• Synonyms: 5-Hydroxy-N-methyl-2-pyrrolidone; 5-Hydroxy-N-methyl-2-pyrrolidinone; 5-Hydroxy-1-methylpyrrolidin-2-one

Database IDs

• CAS Number: 41194-00-7
• MDL Number: MFCD04113635
• PubChem SID: 164226814
• PubChem CID: 6426685

CALCULATED PROPERTIES

• Acid pKa: 13.491838
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9488587
• LogD (pH = 7.4): -0.948859
• Log P: -0.9488586
• Molar Refractivity: 28.2949 cm^3
• Polarizability: 11.098675 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 52-55°C

Safety Information

• Storage Condition: -20°C Freezer

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - H948320

A metabolite of N-methylpyrrolidone (NMP).

REFERENCES

• Payan, J., et al.: Drug Metab. Dispos., 30, 1418 (2002)
• Carnerup, M., et al.: Food Chem. Toxicol., 43, 1441 (2002)
• Angerer, J., et al.: Toxicol. Sci., 93, 3 (2002)