2-amino-5-(2H5)phenyl-4,5-dihydro-1,3-oxazol-4-one

• ChemBase ID: 176257
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: c1ccc(cc1)C1C(=O)N=C(O1)N
• Canonical SMILES: O=C1N=C(OC1c1ccccc1)N
• 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-amino-5-(^2H₅)phenyl-4,5-dihydro-1,3-oxazol-4-one
• IUPAC Traditional name: 2-amino-5-(^2H₅)phenyl-5H-1,3-oxazol-4-one
• Synonyms: 2-Amino-5-(phenyl-d5)-4(5H)-oxazolone; Azoxodone-d5; Tradon-d5; Volital-d5; Pemoline-d5

Database IDs

• CAS Number: 70838-73-2
• PubChem SID: 164232167
• PubChem CID: 12263781

CALCULATED PROPERTIES

• Acid pKa: 14.953647
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8000144
• LogD (pH = 7.4): 0.80002755
• Log P: 0.8000277
• Molar Refractivity: 45.7023 cm^3
• Polarizability: 17.78619 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: 245-246°C

Safety Information

• Storage Condition: Controlled Substance, -20°C Freezer

DETAILS

Toronto Research Chemicals - P220102

A CNS stimulant. Controlled Substance.

REFERENCES

• Connors, C.K., et al.: Psychopharacolgia, 26, 321 (1972)
• Schafer, E.W., et al.: Toxicol. Appl. Pharmacol., 21, 315 (1972)