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

• ChemBase ID: 238531
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: N1(C(=O)CC)CC(CC1)O
• Canonical SMILES: CCC(=O)N1CCC(C1)O
• InChI: InChI=1S/C7H13NO2/c1-2-7(10)8-4-3-6(9)5-8/h6,9H,2-5H2,1H3
• InChIKey: DKPZUBJRAYHHQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17248381
• PubChem SID: 164294441
• PubChem CID: 53765009

CALCULATED PROPERTIES

• Acid pKa: 14.827515
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.62430096
• LogD (pH = 7.4): -0.62430054
• Log P: -0.6243005
• Molar Refractivity: 37.7451 cm^3
• Polarizability: 14.750852 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.931

Product Information

• Purity: 95%