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

• ChemBase ID: 257790
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: c1(nc(on1)C)c1c(N)cccc1
• Canonical SMILES: Cc1onc(n1)c1ccccc1N
• InChI: InChI=1S/C9H9N3O/c1-6-11-9(12-13-6)7-4-2-3-5-8(7)10/h2-5H,10H2,1H3
• InChIKey: KCDMJJDPKJKBMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11505545
• PubChem SID: 164313700
• PubChem CID: 12908873

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5760585
• LogD (pH = 7.4): 1.5762637
• Log P: 1.5762663
• Molar Refractivity: 61.2263 cm^3
• Polarizability: 18.614916 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 0.875

Product Information

• Purity: 95%