5-(3-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylic acid

• ChemBase ID: 803298
• Molecular Formular: C10H8N2O4
• Molecular Mass: 220.18152
• Monoisotopic Mass: 220.04840675
• SMILES: o1c(nnc1c1cc(ccc1)OC)C(=O)O
• Canonical SMILES: COc1cccc(c1)c1nnc(o1)C(=O)O
• InChI: InChI=1S/C10H8N2O4/c1-15-7-4-2-3-6(5-7)8-11-12-9(16-8)10(13)14/h2-5H,1H3,(H,13,14)
• InChIKey: NEHJYXFZXUWKJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylic acid
• IUPAC Traditional name: 5-(3-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylic acid
• Synonyms: 5-(3-METHOXYPHENYL)-1,3,4-OXADIAZOLE-2-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 2.5891452
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9608347
• LogD (pH = 7.4): -2.6504176
• Log P: 0.8569123
• Molar Refractivity: 65.2818 cm^3
• Polarizability: 20.671066 Å^3
• Polar Surface Area: 85.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%