3-(3-benzyl-1,2,4-oxadiazol-5-yl)propanoic acid

• ChemBase ID: 258145
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: n1c(noc1CCC(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)CCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C12H12N2O3/c15-12(16)7-6-11-13-10(14-17-11)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,15,16)
• InChIKey: IINWBGQLOLGBLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-benzyl-1,2,4-oxadiazol-5-yl)propanoic acid
• IUPAC Traditional name: 3-(3-benzyl-1,2,4-oxadiazol-5-yl)propanoic acid
• Synonyms: 3-(3-benzyl-1,2,4-oxadiazol-5-yl)propanoic acid

Database IDs

• MDL Number: MFCD05130927
• PubChem SID: 164314055
• PubChem CID: 39870393

CALCULATED PROPERTIES

• Acid pKa: 4.006424
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.61367154
• LogD (pH = 7.4): -1.0627836
• Log P: 2.1175108
• Molar Refractivity: 61.3544 cm^3
• Polarizability: 22.877575 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 0.862

Product Information

• Purity: 95%