1-(3-hydroxypyrrolidin-1-yl)ethan-1-one

• ChemBase ID: 235682
• Molecular Formular: C6H11NO2
• Molecular Mass: 129.15704
• Monoisotopic Mass: 129.0789786
• SMILES: N1(C(=O)C)CC(CC1)O
• Canonical SMILES: OC1CCN(C1)C(=O)C
• InChI: InChI=1S/C6H11NO2/c1-5(8)7-3-2-6(9)4-7/h6,9H,2-4H2,1H3
• InChIKey: ODHQVFPGHQBQSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-hydroxypyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(3-hydroxypyrrolidin-1-yl)ethanone
• Synonyms: 1-(3-hydroxypyrrolidin-1-yl)ethan-1-one

Database IDs

• MDL Number: MFCD09909312
• PubChem SID: 164291592
• PubChem CID: 10197700

CALCULATED PROPERTIES

• Acid pKa: 14.827529
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3248366
• LogD (pH = 7.4): -1.3248364
• Log P: -1.3248364
• Molar Refractivity: 33.1182 cm^3
• Polarizability: 12.922368 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): -1.46

Product Information

• Purity: 95%