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

• ChemBase ID: 43527
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: c1(nnco1)c1c(c(N)ccc1)C
• Canonical SMILES: Nc1cccc(c1C)c1nnco1
• InChI: InChI=1S/C9H9N3O/c1-6-7(3-2-4-8(6)10)9-12-11-5-13-9/h2-5H,10H2,1H3
• InChIKey: HJZKEYKUULQJLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 924869-12-5
• MDL Number: MFCD08444030
• PubChem SID: 162048290
• PubChem CID: 18526125

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.66242564
• LogD (pH = 7.4): 0.66393197
• Log P: 0.6639512
• Molar Refractivity: 61.8268 cm^3
• Polarizability: 18.619244 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C; 94 - 96 °C; 94-96°C
• Hydrophobicity(logP): -0.266

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%