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

• ChemBase ID: 263260
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: n1c(noc1CCCC)c1cc(O)ccc1
• Canonical SMILES: CCCCc1onc(n1)c1cccc(c1)O
• InChI: InChI=1S/C12H14N2O2/c1-2-3-7-11-13-12(14-16-11)9-5-4-6-10(15)8-9/h4-6,8,15H,2-3,7H2,1H3
• InChIKey: BXVMSTSHSMNINW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10689502
• PubChem SID: 164319170
• PubChem CID: 33786631

CALCULATED PROPERTIES

• Acid pKa: 9.322834
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.566912
• LogD (pH = 7.4): 3.5618422
• Log P: 3.566977
• Molar Refractivity: 72.3357 cm^3
• Polarizability: 23.604315 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51 - 53°C
• Hydrophobicity(logP): 3.037

Product Information

• Purity: 95%