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

• ChemBase ID: 55934
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: N1(C(=O)OCC1)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)N1CCOC1=O
• InChI: InChI=1S/C9H9NO3/c11-8-3-1-2-7(6-8)10-4-5-13-9(10)12/h1-3,6,11H,4-5H2
• InChIKey: XDXLLMFKYCZHIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxyphenyl)-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-(3-hydroxyphenyl)-1,3-oxazolidin-2-one
• Synonyms: 3-(3-Hydroxyphenyl)-1,3-oxazolidin-2-one

Database IDs

• CAS Number: 1038713-37-9
• MDL Number: MFCD11054000
• PubChem SID: 162060697
• PubChem CID: 28065164

CALCULATED PROPERTIES

• Acid pKa: 9.152808
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.219127
• LogD (pH = 7.4): 1.211664
• Log P: 1.2192231
• Molar Refractivity: 45.6724 cm^3
• Polarizability: 17.65348 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false