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

• ChemBase ID: 31754
• Molecular Formular: C11H10N2O4
• Molecular Mass: 234.2081
• Monoisotopic Mass: 234.06405681
• SMILES: c1(nonc1C)COc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)OCc1nonc1C
• InChI: InChI=1S/C11H10N2O4/c1-7-10(13-17-12-7)6-16-9-4-2-8(3-5-9)11(14)15/h2-5H,6H2,1H3,(H,14,15)
• InChIKey: JKRUBPJMUHTZML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08436267
• PubChem SID: 160995061
• PubChem CID: 25917121

CALCULATED PROPERTIES

• Acid pKa: 4.353898
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.17495635
• LogD (pH = 7.4): -1.9237884
• Log P: 0.9993179
• Molar Refractivity: 58.8299 cm^3
• Polarizability: 21.758827 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