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

• ChemBase ID: 279479
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: n1c(onc1CC)COc1ccc(cc1)O
• Canonical SMILES: CCc1noc(n1)COc1ccc(cc1)O
• InChI: InChI=1S/C11H12N2O3/c1-2-10-12-11(16-13-10)7-15-9-5-3-8(14)4-6-9/h3-6,14H,2,7H2,1H3
• InChIKey: ABZYWMWBLHHQGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11103409
• PubChem SID: 164335389
• PubChem CID: 43143344

CALCULATED PROPERTIES

• Acid pKa: 9.901701
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3712814
• LogD (pH = 7.4): 2.369938
• Log P: 2.3712986
• Molar Refractivity: 58.3091 cm^3
• Polarizability: 21.801569 Å^3
• Polar Surface Area: 68.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.492

Product Information

• Purity: 95%