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

• ChemBase ID: 258837
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: c1(nnco1)c1cc(c(cc1)N)C
• Canonical SMILES: Nc1ccc(cc1C)c1nnco1
• InChI: InChI=1S/C9H9N3O/c1-6-4-7(2-3-8(6)10)9-12-11-5-13-9/h2-5H,10H2,1H3
• InChIKey: NILODKYHYUPDSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09947647
• PubChem SID: 164314747
• PubChem CID: 24708066

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.66369957
• LogD (pH = 7.4): 0.66394806
• Log P: 0.6639512
• Molar Refractivity: 61.8268 cm^3
• Polarizability: 18.614801 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 0.034

Product Information

• Purity: 95%