(4E)-4-[(dimethylamino)methylidene]-2-phenyl-4,5-dihydro-1,3-oxazol-5-one

• ChemBase ID: 41368
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: C\1(=C\N(C)C)/N=C(OC1=O)c1ccccc1
• Canonical SMILES: CN(/C=C\1/N=C(OC1=O)c1ccccc1)C
• InChI: InChI=1S/C12H12N2O2/c1-14(2)8-10-12(15)16-11(13-10)9-6-4-3-5-7-9/h3-8H,1-2H3/b10-8+
• InChIKey: GZJKBFRZBMYLAV-CSKARUKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-4-[(dimethylamino)methylidene]-2-phenyl-4,5-dihydro-1,3-oxazol-5-one
• IUPAC Traditional name: (4E)-4-[(dimethylamino)methylidene]-2-phenyl-1,3-oxazol-5-one
• Synonyms: 4-[(Dimethylamino)methylene]-2-phenyl-1,3-oxazol-5(4H)-one

Database IDs

• CAS Number: 51254-00-3
• MDL Number: MFCD00832526
• PubChem SID: 162046131
• PubChem CID: 704134

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8079604
• LogD (pH = 7.4): 1.8250519
• Log P: 1.8252741
• Molar Refractivity: 61.7646 cm^3
• Polarizability: 23.015966 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 169 °C; 166-169°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%