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

• ChemBase ID: 257414
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: n1c(oc(n1)CCCC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CCCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C12H12N2O3/c15-11(16)8-4-7-10-13-14-12(17-10)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,15,16)
• InChIKey: WKTZMTARAUCRSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01244503
• PubChem SID: 164313324
• PubChem CID: 23986643

CALCULATED PROPERTIES

• Acid pKa: 4.429969
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.26795304
• LogD (pH = 7.4): -1.4927684
• Log P: 1.3719519
• Molar Refractivity: 72.0202 cm^3
• Polarizability: 23.61531 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.452

Product Information

• Purity: 95%