3-(3-hydroxypropyl)-1,3-oxazolidin-2-one

• ChemBase ID: 171231
• Molecular Formular: C6H11NO3
• Molecular Mass: 145.15644
• Monoisotopic Mass: 145.07389322
• SMILES: C1CN(C(=O)O1)CCCO
• Canonical SMILES: OCCCN1CCOC1=O
• InChI: InChI=1S/C6H11NO3/c8-4-1-2-7-3-5-10-6(7)9/h8H,1-5H2
• InChIKey: WYNTXFYGOPFHTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxypropyl)-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-(3-hydroxypropyl)-1,3-oxazolidin-2-one
• Synonyms: 3-(3-Hydroxypropyl)-2-oxazolidinone

Database IDs

• CAS Number: 87010-29-5
• PubChem SID: 164227141
• PubChem CID: 10975613

CALCULATED PROPERTIES

• Acid pKa: 15.932402
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.76531225
• LogD (pH = 7.4): -0.76531225
• Log P: -0.76531225
• Molar Refractivity: 35.0716 cm^3
• Polarizability: 13.671979 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Light Yellow Liquid

DETAILS

Toronto Research Chemicals - H952620

Used in the preparation of Ifosfamide and Ifosfamide analogs.