1-(3-hydroxybutyl)pyrrolidin-2-one

• ChemBase ID: 273401
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: N1(C(=O)CCC1)CCC(O)C
• Canonical SMILES: CC(CCN1CCCC1=O)O
• InChI: InChI=1S/C8H15NO2/c1-7(10)4-6-9-5-2-3-8(9)11/h7,10H,2-6H2,1H3
• InChIKey: WKKDYSBMGASIMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-hydroxybutyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(3-hydroxybutyl)pyrrolidin-2-one
• Synonyms: 1-(3-hydroxybutyl)pyrrolidin-2-one

Database IDs

• MDL Number: MFCD16101810
• PubChem SID: 164329311
• PubChem CID: 54592828

CALCULATED PROPERTIES

• Acid pKa: 15.622095
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.56950086
• LogD (pH = 7.4): -0.5695005
• Log P: -0.5695005
• Molar Refractivity: 42.7311 cm^3
• Polarizability: 16.582787 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.342

Product Information

• Purity: 95%