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

• ChemBase ID: 252309
• Molecular Formular: C11H10N2O4
• Molecular Mass: 234.2081
• Monoisotopic Mass: 234.06405681
• SMILES: n1c(noc1C)COc1c(C(=O)O)cccc1
• Canonical SMILES: Cc1onc(n1)COc1ccccc1C(=O)O
• InChI: InChI=1S/C11H10N2O4/c1-7-12-10(13-17-7)6-16-9-5-3-2-4-8(9)11(14)15/h2-5H,6H2,1H3,(H,14,15)
• InChIKey: KASNVTNLGUQSDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444277
• PubChem SID: 164308219
• PubChem CID: 16227162

CALCULATED PROPERTIES

• Acid pKa: 3.7046113
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.22150998
• LogD (pH = 7.4): -1.7652174
• Log P: 1.573882
• Molar Refractivity: 58.9575 cm^3
• Polarizability: 21.75802 Å^3
• Polar Surface Area: 85.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 0.982

Product Information

• Purity: 95%