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

• ChemBase ID: 118301
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: n1c(onc1C)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)c1onc(n1)C
• InChI: InChI=1S/C9H9N3O/c1-6-11-9(13-12-6)7-2-4-8(10)5-3-7/h2-5H,10H2,1H3
• InChIKey: SLXBJYRWWOPAOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methyl-1,2,4-oxadiazol-5-yl)aniline
• IUPAC Traditional name: 4-(3-methyl-1,2,4-oxadiazol-5-yl)aniline
• Synonyms: 4-(3-Methyl-1,2,4-oxadiazol-5-yl)aniline; 4-(3-methyl-1,2,4-oxadiazol-5-yl)aniline; [4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]amine

Database IDs

• CAS Number: 76635-31-9
• MDL Number: MFCD09971317
• PubChem SID: 162102773
• PubChem CID: 12676680

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5759213
• LogD (pH = 7.4): 1.576262
• Log P: 1.5762663
• Molar Refractivity: 61.1005 cm^3
• Polarizability: 18.611921 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.2

Product Information

• Purity: 95+%
• Empirical Formula (Hill Notation): C9H9N3O

DETAILS

Sigma Aldrich - CBR00158

Other Notes
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Legal Information
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