4-(hydroxymethyl)-1-(propan-2-yl)pyrrolidin-2-one

• ChemBase ID: 116527
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: N1(C(=O)CC(C1)CO)C(C)C
• Canonical SMILES: OCC1CN(C(=O)C1)C(C)C
• InChI: InChI=1S/C8H15NO2/c1-6(2)9-4-7(5-10)3-8(9)11/h6-7,10H,3-5H2,1-2H3
• InChIKey: HJRSONVKDMDDFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-1-(propan-2-yl)pyrrolidin-2-one
• IUPAC Traditional name: 4-(hydroxymethyl)-1-isopropylpyrrolidin-2-one
• Synonyms: 4-(hydroxymethyl)-1-isopropylpyrrolidin-2-one

Database IDs

• CAS Number: 59857-88-4
• MDL Number: MFCD08059982
• PubChem SID: 162101014
• PubChem CID: 21331355

CALCULATED PROPERTIES

• Acid pKa: 15.411802
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6126994
• LogD (pH = 7.4): -0.61269933
• Log P: -0.61269933
• Molar Refractivity: 42.6235 cm^3
• Polarizability: 16.582787 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.254

Product Information

• Purity: 95+%