3-phenyl-1H,3H,5H,7aH-pyrrolo[1,2-c][1,3]oxazol-5-one

• ChemBase ID: 255915
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: N12C(OCC2C=CC1=O)c1ccccc1
• Canonical SMILES: O=C1C=CC2N1C(OC2)c1ccccc1
• InChI: InChI=1S/C12H11NO2/c14-11-7-6-10-8-15-12(13(10)11)9-4-2-1-3-5-9/h1-7,10,12H,8H2
• InChIKey: GYAPIMIROZBAGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1H,3H,5H,7aH-pyrrolo[1,2-c][1,3]oxazol-5-one
• IUPAC Traditional name: 3-phenyl-1H,3H,7aH-pyrrolo[1,2-c][1,3]oxazol-5-one
• Synonyms: 3-phenyl-1H,3H,5H,7aH-pyrrolo[1,2-c][1,3]oxazol-5-one

Database IDs

• MDL Number: MFCD11790672
• PubChem SID: 164311825
• PubChem CID: 14736482

CALCULATED PROPERTIES

• Acid pKa: 8.399146
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6888576
• LogD (pH = 7.4): 1.6479574
• Log P: 1.6894156
• Molar Refractivity: 56.1888 cm^3
• Polarizability: 21.570894 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 0.908

Product Information

• Purity: 95%