3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid

• ChemBase ID: 30693
• Molecular Formular: C12H12N2O4
• Molecular Mass: 248.23468
• Monoisotopic Mass: 248.07970687
• SMILES: c1(nc(on1)CCC(=O)O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1noc(n1)CCC(=O)O
• InChI: InChI=1S/C12H12N2O4/c1-17-9-5-3-2-4-8(9)12-13-10(18-14-12)6-7-11(15)16/h2-5H,6-7H2,1H3,(H,15,16)
• InChIKey: IQXXNMCDSHIYDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
• IUPAC Traditional name: 3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
• Synonyms: 3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid; 3-[3-(2-Methoxy-phenyl)-[1,2,4]oxadiazol-5-yl]-propionic acid; 3-(3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl)propanoic acid

Database IDs

• CAS Number: 322725-48-4
• MDL Number: MFCD07392301
• PubChem SID: 160994000
• PubChem CID: 6488375

CALCULATED PROPERTIES

• Log P: 1.9586488
• Molar Refractivity: 73.8824 cm^3
• Polarizability: 24.331573 Å^3
• Polar Surface Area: 85.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 4.12079
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5643288
• LogD (pH = 7.4): -1.1482414

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false