2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzoic acid

• ChemBase ID: 268949
• Molecular Formular: C15H9ClN2O3
• Molecular Mass: 300.69656
• Monoisotopic Mass: 300.03016984
• SMILES: n1c(onc1c1cc(Cl)ccc1)c1c(C(=O)O)cccc1
• Canonical SMILES: Clc1cccc(c1)c1noc(n1)c1ccccc1C(=O)O
• InChI: InChI=1S/C15H9ClN2O3/c16-10-5-3-4-9(8-10)13-17-14(21-18-13)11-6-1-2-7-12(11)15(19)20/h1-8H,(H,19,20)
• InChIKey: SIXMTRSELLHILQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzoic acid
• IUPAC Traditional name: 2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzoic acid
• Synonyms: 2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzoic acid

Database IDs

• MDL Number: MFCD13467119
• PubChem SID: 164324859
• PubChem CID: 24178329

CALCULATED PROPERTIES

• Acid pKa: 2.956321
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8289748
• LogD (pH = 7.4): 0.8026808
• Log P: 4.33661
• Molar Refractivity: 99.2478 cm^3
• Polarizability: 30.20879 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.436

Product Information

• Purity: 95%