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

• ChemBase ID: 807559
• Molecular Formular: C10H8N2O4
• Molecular Mass: 220.18152
• Monoisotopic Mass: 220.04840675
• SMILES: o1nc(nc1C(=O)O)c1cc(ccc1)OC
• Canonical SMILES: COc1cccc(c1)c1noc(n1)C(=O)O
• InChI: InChI=1S/C10H8N2O4/c1-15-7-4-2-3-6(5-7)8-11-9(10(13)14)16-12-8/h2-5H,1H3,(H,13,14)
• InChIKey: CEUJRCIQEYJCTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 944896-69-9

CALCULATED PROPERTIES

• Acid pKa: 2.519876
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.96603304
• LogD (pH = 7.4): -1.6498188
• Log P: 1.9193832
• Molar Refractivity: 65.2818 cm^3
• Polarizability: 20.669765 Å^3
• Polar Surface Area: 85.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%