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

• ChemBase ID: 268836
• Molecular Formular: C8H8ClN3O2
• Molecular Mass: 213.62102
• Monoisotopic Mass: 213.03050419
• SMILES: [nH]1c(noc1=O)c1cc(N)ccc1.Cl
• Canonical SMILES: Nc1cccc(c1)c1noc(=O)[nH]1.Cl
• InChI: InChI=1S/C8H7N3O2.ClH/c9-6-3-1-2-5(4-6)7-10-8(12)13-11-7;/h1-4H,9H2,(H,10,11,12);1H
• InChIKey: FHUUMYAYZJJQBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09907854
• PubChem SID: 164324746
• PubChem CID: 21201806

CALCULATED PROPERTIES

• Acid pKa: 9.228469
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8293938
• LogD (pH = 7.4): 0.82697934
• Log P: 0.832684
• Molar Refractivity: 46.5867 cm^3
• Polarizability: 17.083357 Å^3
• Polar Surface Area: 76.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): 0.152

Product Information

• Purity: 95%