3-[5-(2-bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-yl]propanoic acid

• ChemBase ID: 266171
• Molecular Formular: C12H11BrN2O4
• Molecular Mass: 327.13074
• Monoisotopic Mass: 325.99021884
• SMILES: c1(nnc(o1)CCC(=O)O)c1c(ccc(c1)OC)Br
• Canonical SMILES: COc1ccc(c(c1)c1nnc(o1)CCC(=O)O)Br
• InChI: InChI=1S/C12H11BrN2O4/c1-18-7-2-3-9(13)8(6-7)12-15-14-10(19-12)4-5-11(16)17/h2-3,6H,4-5H2,1H3,(H,16,17)
• InChIKey: BGDPXWTXLOTKLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12871781
• PubChem SID: 164322081
• PubChem CID: 47002613

CALCULATED PROPERTIES

• Acid pKa: 3.474802
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.47742307
• LogD (pH = 7.4): -1.8442945
• Log P: 1.5384647
• Molar Refractivity: 81.5052 cm^3
• Polarizability: 27.276377 Å^3
• Polar Surface Area: 85.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 0.903

Product Information

• Purity: 95%