1-(hydroxymethyl)pyrrolidin-2-one

• ChemBase ID: 113345
• Molecular Formular: C5H9NO2
• Molecular Mass: 115.13046
• Monoisotopic Mass: 115.06332853
• SMILES: N1(C(=O)CCC1)CO
• Canonical SMILES: OCN1CCCC1=O
• InChI: InChI=1S/C5H9NO2/c7-4-6-3-1-2-5(6)8/h7H,1-4H2
• InChIKey: PJEXUIKBGBSHBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(hydroxymethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(hydroxymethyl)pyrrolidin-2-one
• Synonyms: 1-(Hydroxymethyl)pyrrolidin-2-one

Database IDs

• CAS Number: 15438-71-8
• MDL Number: MFCD00020873
• PubChem SID: 162097896
• PubChem CID: 84911

CALCULATED PROPERTIES

• Acid pKa: 14.018296
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9359343
• LogD (pH = 7.4): -0.9359344
• Log P: -0.9359343
• Molar Refractivity: 28.2564 cm^3
• Polarizability: 11.098675 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Partition Coefficient: -0.792
• Hydrophobicity(logP): -0.719

Product Information

• Purity: 90+%; 95%