4-(5-methyl-1,2,4-oxadiazol-3-yl)aniline

• ChemBase ID: 92861
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: o1nc(c2ccc(cc2)N)nc1C
• Canonical SMILES: Nc1ccc(cc1)c1noc(n1)C
• InChI: InChI=1S/C9H9N3O/c1-6-11-9(12-13-6)7-2-4-8(10)5-3-7/h2-5H,10H2,1H3
• InChIKey: GXOWTIUKDYSZKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-methyl-1,2,4-oxadiazol-3-yl)aniline
• IUPAC Traditional name: 4-(5-methyl-1,2,4-oxadiazol-3-yl)aniline
• Synonyms: 4-(5-methyl-1,2,4-oxadiazol-3-yl)aniline; 4-(5-Methyl-1,2,4-oxadiazol-3-yl)aniline 97%

Database IDs

• CAS Number: 10185-68-9
• MDL Number: MFCD08435856
• PubChem SID: 162079559
• PubChem CID: 18188176

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5757192
• LogD (pH = 7.4): 1.5762594
• Log P: 1.5762663
• Molar Refractivity: 61.2263 cm^3
• Polarizability: 18.610556 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-114°C

Safety Information

• Storage Warning: Toxic/Harmful/Irritant

Product Information

• Purity: 97%