2-phenyl-1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethan-1-amine

• ChemBase ID: 253223
• Molecular Formular: C15H14N4O
• Molecular Mass: 266.29786
• Monoisotopic Mass: 266.11676109
• SMILES: n1c(onc1c1ccncc1)C(Cc1ccccc1)N
• Canonical SMILES: NC(c1onc(n1)c1ccncc1)Cc1ccccc1
• InChI: InChI=1S/C15H14N4O/c16-13(10-11-4-2-1-3-5-11)15-18-14(19-20-15)12-6-8-17-9-7-12/h1-9,13H,10,16H2
• InChIKey: DTFRQKCQMRBAHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethan-1-amine
• IUPAC Traditional name: 2-phenyl-1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethanamine
• Synonyms: 2-phenyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)ethanamine

Database IDs

• MDL Number: MFCD09040389
• PubChem SID: 164309133
• PubChem CID: 10378235

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5662661
• LogD (pH = 7.4): 2.1198878
• Log P: 2.3885713
• Molar Refractivity: 86.8416 cm^3
• Polarizability: 29.546534 Å^3
• Polar Surface Area: 77.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.018

Product Information

• Purity: 95%