5-[(3-hydroxyazetidin-1-yl)methyl]-1,3-oxazolidin-2-one

• ChemBase ID: 240144
• Molecular Formular: C7H12N2O3
• Molecular Mass: 172.18178
• Monoisotopic Mass: 172.08479225
• SMILES: C1(=O)OC(CN2CC(C2)O)CN1
• Canonical SMILES: OC1CN(C1)CC1CNC(=O)O1
• InChI: InChI=1S/C7H12N2O3/c10-5-2-9(3-5)4-6-1-8-7(11)12-6/h5-6,10H,1-4H2,(H,8,11)
• InChIKey: YSBWWUZGPXOYNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3-hydroxyazetidin-1-yl)methyl]-1,3-oxazolidin-2-one
• IUPAC Traditional name: 5-[(3-hydroxyazetidin-1-yl)methyl]-1,3-oxazolidin-2-one
• Synonyms: 5-[(3-hydroxyazetidin-1-yl)methyl]-1,3-oxazolidin-2-one

Database IDs

• MDL Number: MFCD18308808
• PubChem SID: 164296054
• PubChem CID: 63282013

CALCULATED PROPERTIES

• Acid pKa: 13.056926
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0559313
• LogD (pH = 7.4): -1.1261164
• Log P: -1.0822943
• Molar Refractivity: 40.7 cm^3
• Polarizability: 16.314592 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.991

Product Information

• Purity: 95%