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

• ChemBase ID: 285582
• Molecular Formular: C11H11N3O
• Molecular Mass: 201.22454
• Monoisotopic Mass: 201.09021199
• SMILES: n1c(c2c(N)cccc2)onc1C1CC1
• Canonical SMILES: Nc1ccccc1c1onc(n1)C1CC1
• InChI: InChI=1S/C11H11N3O/c12-9-4-2-1-3-8(9)11-13-10(14-15-11)7-5-6-7/h1-4,7H,5-6,12H2
• InChIKey: VWZAQYCQCYQYNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11120311
• PubChem SID: 180671113
• PubChem CID: 19013331

CALCULATED PROPERTIES

• Acid pKa: 19.899675
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2913356
• LogD (pH = 7.4): 2.2914617
• Log P: 2.2914634
• Molar Refractivity: 68.4997 cm^3
• Polarizability: 21.56977 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 1.319

Product Information

• Purity: 95%