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

• ChemBase ID: 72057
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: c1(nc(on1)CCC(=O)O)c1c(C)cccc1
• Canonical SMILES: OC(=O)CCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C12H12N2O3/c1-8-4-2-3-5-9(8)12-13-10(17-14-12)6-7-11(15)16/h2-5H,6-7H2,1H3,(H,15,16)
• InChIKey: DPVKAFMWSAOINX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
• IUPAC Traditional name: 3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
• Synonyms: 3-(3-(o-tolyl)-1,2,4-oxadiazol-5-yl)propanoic acid; 3-[3-(2-Methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid

Database IDs

• CAS Number: 94192-15-1
• MDL Number: MFCD08133379
• PubChem SID: 162037273
• PubChem CID: 13306118

CALCULATED PROPERTIES

• Acid pKa: 4.5443883
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6543117
• LogD (pH = 7.4): -0.12835094
• Log P: 2.6545398
• Molar Refractivity: 72.4604 cm^3
• Polarizability: 23.538675 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT