4-(hydroxymethyl)pyrrolidin-2-one

• ChemBase ID: 38180
• Molecular Formular: C5H9NO2
• Molecular Mass: 115.13046
• Monoisotopic Mass: 115.06332853
• SMILES: C1(CC(=O)NC1)CO
• Canonical SMILES: OCC1CNC(=O)C1
• InChI: InChI=1S/C5H9NO2/c7-3-4-1-5(8)6-2-4/h4,7H,1-3H2,(H,6,8)
• InChIKey: KTOFYLXSANIPND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-(hydroxymethyl)pyrrolidin-2-one
• Synonyms: 4-(Hydroxymethyl)pyrrolidin-2-one; 4-(Hydroxymethyl)-2-pyrrolidin-2-one; 4-(Hydroxymethyl)-2-pyrrolidinone

Database IDs

• CAS Number: 64320-89-4
• MDL Number: MFCD11845728
• PubChem SID: 161001487
• PubChem CID: 15256327

CALCULATED PROPERTIES

• Acid pKa: 14.430484
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6097585
• LogD (pH = 7.4): -1.6097584
• Log P: -1.6097584
• Molar Refractivity: 28.5594 cm^3
• Polarizability: 11.098675 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.254

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - H948335

Intermediate in the preparation of aminopiperidines and related compounds as MCH receptor modulators useful in the treatment of metabolic, feeding and sexual disorders in humans.