4-(5-butyl-1,2,4-oxadiazol-3-yl)phenol

• ChemBase ID: 263074
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: n1c(noc1CCCC)c1ccc(cc1)O
• Canonical SMILES: CCCCc1onc(n1)c1ccc(cc1)O
• InChI: InChI=1S/C12H14N2O2/c1-2-3-4-11-13-12(14-16-11)9-5-7-10(15)8-6-9/h5-8,15H,2-4H2,1H3
• InChIKey: OUNWDZINNLJSJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10691947
• PubChem SID: 164318984
• PubChem CID: 33786641

CALCULATED PROPERTIES

• Acid pKa: 8.992054
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5668375
• LogD (pH = 7.4): 3.5560546
• Log P: 3.566977
• Molar Refractivity: 72.3357 cm^3
• Polarizability: 23.600891 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.037

Product Information

• Purity: 95%