2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenoxy]acetic acid

• ChemBase ID: 16531
• Molecular Formular: C11H10N2O4
• Molecular Mass: 234.2081
• Monoisotopic Mass: 234.06405681
• SMILES: c1(c2nc(no2)C)c(OCC(=O)O)cccc1
• Canonical SMILES: OC(=O)COc1ccccc1c1onc(n1)C
• InChI: InChI=1S/C11H10N2O4/c1-7-12-11(17-13-7)8-4-2-3-5-9(8)16-6-10(14)15/h2-5H,6H2,1H3,(H,14,15)
• InChIKey: DDAJFRMJQIHYRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenoxy]acetic acid
• IUPAC Traditional name: 2-(3-methyl-1,2,4-oxadiazol-5-yl)phenoxyacetic acid
• Synonyms: [2-(3-Methyl-[1,2,4]oxadiazol-5-yl)-phenoxy]-acetic acid

Database IDs

• MDL Number: MFCD02220181
• PubChem SID: 160979838
• PubChem CID: 6486694

CALCULATED PROPERTIES

• Acid pKa: 3.8788934
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.060831312
• LogD (pH = 7.4): -1.5661464
• Log P: 1.687592
• Molar Refractivity: 68.9479 cm^3
• Polarizability: 22.430634 Å^3
• Polar Surface Area: 85.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false