2-(dimethylamino)-5-phenyl-4,5-dihydro-1,3-oxazol-4-one

• ChemBase ID: 130302
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: O=C1N=C(OC1c1ccccc1)N(C)C
• Canonical SMILES: CN(C1=NC(=O)C(O1)c1ccccc1)C
• InChI: InChI=1S/C11H12N2O2/c1-13(2)11-12-10(14)9(15-11)8-6-4-3-5-7-8/h3-7,9H,1-2H3
• InChIKey: JJSHYECKYLDYAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-5-phenyl-4,5-dihydro-1,3-oxazol-4-one
• IUPAC Traditional name: thozalinone
• Synonyms: Thozalinone; 2-(dimethylamino)-5-phenyl-2-oxazolin-4-one

Database IDs

• CAS Number: 655-05-0
• PubChem SID: 162224581
• PubChem CID: 12602
• Chemspider ID: 12082
• KEGG ID: D06115
• Unique Ingredient Identifier: 68X5932947
• Wikipedia Title: Thozalinone

CALCULATED PROPERTIES

• Acid pKa: 14.937725
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3396132
• LogD (pH = 7.4): 1.3396132
• Log P: 1.3396132
• Molar Refractivity: 55.7716 cm^3
• Polarizability: 21.435232 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Rx-only

Product Information

• Purity: 97%; 98%