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

• ChemBase ID: 34964
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: o1c(nnc1N)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nnc(o1)N
• InChI: InChI=1S/C9H9N3O/c1-6-2-4-7(5-3-6)8-11-12-9(10)13-8/h2-5H,1H3,(H2,10,12)
• InChIKey: AXAUHVYAAUVJQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 33621-60-2
• MDL Number: MFCD02672695
• PubChem SID: 160998271
• PubChem CID: 356898

CALCULATED PROPERTIES

• Acid pKa: 12.965286
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.348201
• LogD (pH = 7.4): 1.3482001
• Log P: 1.3482013
• Molar Refractivity: 61.3001 cm^3
• Polarizability: 18.611855 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.522

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%