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

• ChemBase ID: 28634
• Molecular Formular: C15H10N2O3
• Molecular Mass: 266.2515
• Monoisotopic Mass: 266.06914219
• SMILES: o1c(nnc1c1ccccc1)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)c1nnc(o1)c1ccccc1
• InChI: InChI=1S/C15H10N2O3/c18-15(19)12-8-6-11(7-9-12)14-17-16-13(20-14)10-4-2-1-3-5-10/h1-9H,(H,18,19)
• InChIKey: KJSLGQIRTJNTKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 85292-45-1
• MDL Number: MFCD00491629
• PubChem SID: 160991941
• PubChem CID: 596995

CALCULATED PROPERTIES

• Acid pKa: 3.7017193
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8646598
• LogD (pH = 7.4): -0.64297235
• Log P: 2.661809
• Molar Refractivity: 94.443 cm^3
• Polarizability: 28.317223 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 299 - 301°C
• Hydrophobicity(logP): 2.511

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%