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

• ChemBase ID: 275216
• Molecular Formular: C12H12N2O4
• Molecular Mass: 248.23468
• Monoisotopic Mass: 248.07970687
• SMILES: n1c(noc1CC)COc1ccc(C(=O)O)cc1
• Canonical SMILES: CCc1onc(n1)COc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C12H12N2O4/c1-2-11-13-10(14-18-11)7-17-9-5-3-8(4-6-9)12(15)16/h3-6H,2,7H2,1H3,(H,15,16)
• InChIKey: XLGUJBZTDMBEOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16187814
• PubChem SID: 164331126
• PubChem CID: 54593585

CALCULATED PROPERTIES

• Acid pKa: 4.351675
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0462742
• LogD (pH = 7.4): -0.71639764
• Log P: 2.222852
• Molar Refractivity: 63.5844 cm^3
• Polarizability: 23.576784 Å^3
• Polar Surface Area: 85.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.941

Product Information

• Purity: 95%