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

• ChemBase ID: 31755
• Molecular Formular: C11H10N2O4
• Molecular Mass: 234.2081
• Monoisotopic Mass: 234.06405681
• SMILES: c1(nonc1C)COc1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1OCc1nonc1C
• InChI: InChI=1S/C11H10N2O4/c1-7-9(13-17-12-7)6-16-10-5-3-2-4-8(10)11(14)15/h2-5H,6H2,1H3,(H,14,15)
• InChIKey: XSLSFNFXNCEJTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08436265
• PubChem SID: 160995062
• PubChem CID: 25917123

CALCULATED PROPERTIES

• Acid pKa: 3.7074707
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7922718
• LogD (pH = 7.4): -2.3031304
• Log P: 0.9993179
• Molar Refractivity: 58.8299 cm^3
• Polarizability: 21.76142 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