2-imino-5-phenyl-1,3-oxazolidin-4-one

• ChemBase ID: 798764
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: O1C(=N)NC(=O)C1c1ccccc1
• Canonical SMILES: O=C1NC(=N)OC1c1ccccc1
• InChI: InChI=1S/C9H8N2O2/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12)
• InChIKey: NRNCYVBFPDDJNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-imino-5-phenyl-1,3-oxazolidin-4-one
• IUPAC Traditional name: pemoline
• Synonyms: 2-imino-5-phenyl-4-oxazolidinone

Database IDs

• CAS Number: 2152-34-3

CALCULATED PROPERTIES

• Acid pKa: 7.926087
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1935204
• LogD (pH = 7.4): 1.0962571
• Log P: 1.1949644
• Molar Refractivity: 56.1951 cm^3
• Polarizability: 17.764233 Å^3
• Polar Surface Area: 62.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%