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

• ChemBase ID: 101225
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: n1c(noc1C)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)c1noc(n1)C
• InChI: InChI=1S/C9H9N3O/c1-6-11-9(12-13-6)7-3-2-4-8(10)5-7/h2-5H,10H2,1H3
• InChIKey: CTRGRIHPFAVSOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 10185-69-0
• MDL Number: MFCD08443707
• PubChem SID: 162088519
• PubChem CID: 11423869

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5743806
• LogD (pH = 7.4): 1.5762424
• Log P: 1.5762663
• Molar Refractivity: 61.2263 cm^3
• Polarizability: 18.615229 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 0.875

Product Information

• Purity: 95%; 97%