2-hydroxy-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase ID: 270983
• Molecular Formular: C6H11NO2
• Molecular Mass: 129.15704
• Monoisotopic Mass: 129.0789786
• SMILES: N1(C(=O)CO)CCCC1
• Canonical SMILES: OCC(=O)N1CCCC1
• InChI: InChI=1S/C6H11NO2/c8-5-6(9)7-3-1-2-4-7/h8H,1-5H2
• InChIKey: RWGVUODVPQFWCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-hydroxy-1-(pyrrolidin-1-yl)ethanone
• Synonyms: 2-hydroxy-1-(pyrrolidin-1-yl)ethan-1-one

Database IDs

• MDL Number: MFCD10048469
• PubChem SID: 164326893
• PubChem CID: 6480485

CALCULATED PROPERTIES

• Acid pKa: 13.632848
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9943868
• LogD (pH = 7.4): -0.99438703
• Log P: -0.9943868
• Molar Refractivity: 33.5025 cm^3
• Polarizability: 12.922368 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37 - 39°C
• Hydrophobicity(logP): -0.364

Product Information

• Purity: 95%