3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid

• ChemBase ID: 261963
• Molecular Formular: C13H13ClN2O5
• Molecular Mass: 312.70572
• Monoisotopic Mass: 312.05129921
• SMILES: n1c(noc1CCC(=O)O)c1cc(c(c(c1)OC)OC)Cl
• Canonical SMILES: COc1c(Cl)cc(cc1OC)c1noc(n1)CCC(=O)O
• InChI: InChI=1S/C13H13ClN2O5/c1-19-9-6-7(5-8(14)12(9)20-2)13-15-10(21-16-13)3-4-11(17)18/h5-6H,3-4H2,1-2H3,(H,17,18)
• InChIKey: VXNRWUNQNXYINM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09051951
• PubChem SID: 164317873
• PubChem CID: 16779454

CALCULATED PROPERTIES

• Acid pKa: 3.8136988
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.63697475
• LogD (pH = 7.4): -0.96095306
• Log P: 2.3267527
• Molar Refractivity: 85.1504 cm^3
• Polarizability: 28.844494 Å^3
• Polar Surface Area: 94.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.368

Product Information

• Purity: 95%