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

• ChemBase ID: 143784
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: Cc1nc(on1)c1ccccc1N
• Canonical SMILES: Cc1noc(n1)c1ccccc1N
• InChI: InChI=1S/C9H9N3O/c1-6-11-9(13-12-6)7-4-2-3-5-8(7)10/h2-5H,10H2,1H3
• InChIKey: PENHPXCQTHIVKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 76629-36-2
• MDL Number: MFCD09971309
• PubChem SID: 162238001
• PubChem CID: 12676682

CALCULATED PROPERTIES

• Acid pKa: 19.90286
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5761416
• LogD (pH = 7.4): 1.5762647
• Log P: 1.5762663
• Molar Refractivity: 61.1005 cm^3
• Polarizability: 18.616282 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 0.875

Product Information

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

DETAILS

Sigma Aldrich - CBR00157

Other Notes
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Legal Information
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