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

• ChemBase ID: 33600
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: n1c(noc1CCC(=O)O)c1ccc(cc1)C
• Canonical SMILES: OC(=O)CCc1onc(n1)c1ccc(cc1)C
• InChI: InChI=1S/C12H12N2O3/c1-8-2-4-9(5-3-8)12-13-10(17-14-12)6-7-11(15)16/h2-5H,6-7H2,1H3,(H,15,16)
• InChIKey: DEEIJRMZDVOOAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 94192-17-3
• MDL Number: MFCD06408967
• PubChem SID: 160996907
• PubChem CID: 3293456

CALCULATED PROPERTIES

• Acid pKa: 4.4255433
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.546276
• LogD (pH = 7.4): -0.22631712
• Log P: 2.6545398
• Molar Refractivity: 72.4604 cm^3
• Polarizability: 23.537603 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 1.622

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%