4-[5-(pyridin-3-yl)-1,2,4-oxadiazol-3-yl]phenol

• ChemBase ID: 270126
• Molecular Formular: C13H9N3O2
• Molecular Mass: 239.22946
• Monoisotopic Mass: 239.06947654
• SMILES: n1c(onc1c1ccc(cc1)O)c1cnccc1
• Canonical SMILES: Oc1ccc(cc1)c1noc(n1)c1cccnc1
• InChI: InChI=1S/C13H9N3O2/c17-11-5-3-9(4-6-11)12-15-13(18-16-12)10-2-1-7-14-8-10/h1-8,17H
• InChIKey: ITZRJPURXTWICR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10693672
• PubChem SID: 164326036
• PubChem CID: 13229267

CALCULATED PROPERTIES

• Acid pKa: 8.982489
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6826048
• LogD (pH = 7.4): 2.6758835
• Log P: 2.6871011
• Molar Refractivity: 87.0108 cm^3
• Polarizability: 25.700592 Å^3
• Polar Surface Area: 72.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.876

Product Information

• Purity: 95%