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

• ChemBase ID: 101434
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: n1c(oc(n1)C)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)c1nnc(o1)C
• InChI: InChI=1S/C9H9N3O/c1-6-11-12-9(13-6)7-2-4-8(10)5-3-7/h2-5H,10H2,1H3
• InChIKey: MAHPTOKNGUUOKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 25877-49-0
• MDL Number: MFCD01186079
• PubChem SID: 162087968
• PubChem CID: 19542244

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.27310765
• LogD (pH = 7.4): 0.27358842
• Log P: 0.27359456
• Molar Refractivity: 61.2263 cm^3
• Polarizability: 18.613047 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 0.0040

Product Information

• Purity: 95%