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

• ChemBase ID: 17051
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: c1(c2ccc(cc2)C)nc(on1)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCc1onc(n1)c1ccc(cc1)C
• InChI: InChI=1S/C13H14N2O3/c1-9-5-7-10(8-6-9)13-14-11(18-15-13)3-2-4-12(16)17/h5-8H,2-4H2,1H3,(H,16,17)
• InChIKey: PPUHLVJYPWCTSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoic acid
• IUPAC Traditional name: 4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoic acid
• Synonyms: 4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoic acid; 4-(3-p-Tolyl-[1,2,4]oxadiazol-5-yl)-butyric acid

Database IDs

• CAS Number: 851628-34-7
• MDL Number: MFCD06383511
• PubChem SID: 160980358
• PubChem CID: 2480921

CALCULATED PROPERTIES

• Acid pKa: 4.426675
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9675553
• LogD (pH = 7.4): 0.1948323
• Log P: 3.074779
• Molar Refractivity: 77.0614 cm^3
• Polarizability: 25.371891 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false