3-(4-methylphenyl)-1,2,4-oxadiazol-5-amine

• ChemBase ID: 248117
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: n1c(noc1N)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1noc(n1)N
• InChI: InChI=1S/C9H9N3O/c1-6-2-4-7(5-3-6)8-11-9(10)13-12-8/h2-5H,1H3,(H2,10,11,12)
• InChIKey: KDFPLANNPDPZTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylphenyl)-1,2,4-oxadiazol-5-amine
• IUPAC Traditional name: 3-(4-methylphenyl)-1,2,4-oxadiazol-5-amine
• Synonyms: 3-(4-methylphenyl)-1,2,4-oxadiazol-5-amine

Database IDs

• MDL Number: MFCD00808031
• PubChem SID: 164304027
• PubChem CID: 4021089

CALCULATED PROPERTIES

• Acid pKa: 11.660557
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5558858
• LogD (pH = 7.4): 2.5558653
• Log P: 2.5558882
• Molar Refractivity: 61.3001 cm^3
• Polarizability: 18.609203 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 2.07

Product Information

• Purity: 95%