3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2,4-oxadiazol-5-one

• ChemBase ID: 268257
• Molecular Formular: C10H10N2O4
• Molecular Mass: 222.1974
• Monoisotopic Mass: 222.06405681
• SMILES: [nH]1c(noc1=O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1noc(=O)[nH]1
• InChI: InChI=1S/C10H10N2O4/c1-14-7-4-3-6(5-8(7)15-2)9-11-10(13)16-12-9/h3-5H,1-2H3,(H,11,12,13)
• InChIKey: QJPCTSWXCGZURM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2,4-oxadiazol-5-one
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-4H-1,2,4-oxadiazol-5-one
• Synonyms: 3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2,4-oxadiazol-5-one

Database IDs

• MDL Number: MFCD12774157
• PubChem SID: 164324167
• PubChem CID: 44122322

CALCULATED PROPERTIES

• Acid pKa: 9.231807
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.346196
• LogD (pH = 7.4): 1.3406459
• Log P: 1.3462675
• Molar Refractivity: 54.8127 cm^3
• Polarizability: 21.02406 Å^3
• Polar Surface Area: 69.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 1.037

Product Information

• Purity: 95%