3-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-4-methoxybenzoic acid

• ChemBase ID: 33586
• Molecular Formular: C11H9ClN2O4
• Molecular Mass: 268.65316
• Monoisotopic Mass: 268.02508446
• SMILES: c1(nc(on1)CCl)c1cc(C(=O)O)ccc1OC
• Canonical SMILES: COc1ccc(cc1c1noc(n1)CCl)C(=O)O
• InChI: InChI=1S/C11H9ClN2O4/c1-17-8-3-2-6(11(15)16)4-7(8)10-13-9(5-12)18-14-10/h2-4H,5H2,1H3,(H,15,16)
• InChIKey: KWQWJGVKUUSNRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12026870
• PubChem SID: 160996893
• PubChem CID: 25219292

CALCULATED PROPERTIES

• Acid pKa: 4.20683
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.99762374
• LogD (pH = 7.4): -0.7370983
• Log P: 2.3101785
• Molar Refractivity: 74.9985 cm^3
• Polarizability: 24.378933 Å^3
• Polar Surface Area: 85.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false