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

• ChemBase ID: 247200
• Molecular Formular: C11H10N2O4
• Molecular Mass: 234.2081
• Monoisotopic Mass: 234.06405681
• SMILES: n1c(oc(n1)COC)c1cc(C(=O)O)ccc1
• Canonical SMILES: COCc1nnc(o1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C11H10N2O4/c1-16-6-9-12-13-10(17-9)7-3-2-4-8(5-7)11(14)15/h2-5H,6H2,1H3,(H,14,15)
• InChIKey: DAGKJRITTPHHRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19023647
• PubChem SID: 164303110
• PubChem CID: 63382460

CALCULATED PROPERTIES

• Acid pKa: 3.8910708
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0283214
• LogD (pH = 7.4): -2.6321998
• Log P: 0.5859819
• Molar Refractivity: 70.2355 cm^3
• Polarizability: 22.488811 Å^3
• Polar Surface Area: 85.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 0.361

Product Information

• Purity: 95%