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

• ChemBase ID: 267770
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: [nH]1c(noc1=O)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)c1noc(=O)[nH]1
• InChI: InChI=1S/C8H7N3O2/c9-6-3-1-5(2-4-6)7-10-8(12)13-11-7/h1-4H,9H2,(H,10,11,12)
• InChIKey: DCTSCCYMGLMYKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11865358
• PubChem SID: 164323680
• PubChem CID: 11593525

CALCULATED PROPERTIES

• Acid pKa: 9.25019
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8294645
• LogD (pH = 7.4): 0.82725435
• Log P: 0.832684
• Molar Refractivity: 46.5867 cm^3
• Polarizability: 17.082504 Å^3
• Polar Surface Area: 76.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 0.152

Product Information

• Purity: 95%