4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanoic acid

• ChemBase ID: 17052
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: c1(c2ccccc2)nc(on1)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C12H12N2O3/c15-11(16)8-4-7-10-13-12(14-17-10)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,15,16)
• InChIKey: MZTVBDKRHBBHNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06407630
• PubChem SID: 160980359
• PubChem CID: 667252

CALCULATED PROPERTIES

• Acid pKa: 4.4059424
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4486598
• LogD (pH = 7.4): -0.32157856
• Log P: 2.5749722
• Molar Refractivity: 72.0202 cm^3
• Polarizability: 23.613615 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 1.502

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%