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

• ChemBase ID: 285707
• Molecular Formular: C11H10BrN3O
• Molecular Mass: 280.1206
• Monoisotopic Mass: 279.00072396
• SMILES: n1c(c2c(ccc(c2)Br)N)onc1C1CC1
• Canonical SMILES: Brc1ccc(c(c1)c1onc(n1)C1CC1)N
• InChI: InChI=1S/C11H10BrN3O/c12-7-3-4-9(13)8(5-7)11-14-10(15-16-11)6-1-2-6/h3-6H,1-2,13H2
• InChIKey: MWXCGJBGDOZRPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16674089
• PubChem SID: 180671238
• PubChem CID: 62074870

CALCULATED PROPERTIES

• Acid pKa: 19.609407
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.063164
• LogD (pH = 7.4): 3.0632086
• Log P: 3.063209
• Molar Refractivity: 76.1225 cm^3
• Polarizability: 24.407415 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 2.307

Product Information

• Purity: 95%