3-(4-methoxyphenyl)-2,1-benzoxazole-5-carboxylic acid

• ChemBase ID: 118072
• Molecular Formular: C15H11NO4
• Molecular Mass: 269.25214
• Monoisotopic Mass: 269.06880784
• SMILES: c12c(onc2ccc(c1)C(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1onc2c1cc(cc2)C(=O)O
• InChI: InChI=1S/C15H11NO4/c1-19-11-5-2-9(3-6-11)14-12-8-10(15(17)18)4-7-13(12)16-20-14/h2-8H,1H3,(H,17,18)
• InChIKey: NNMYRSBCSCYHKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-2,1-benzoxazole-5-carboxylic acid
• IUPAC Traditional name: 3-(4-methoxyphenyl)-2,1-benzoxazole-5-carboxylic acid
• Synonyms: 3-(4-methoxyphenyl)-2,1-benzisoxazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD07440067
• PubChem SID: 162089746
• PubChem CID: 18801392

CALCULATED PROPERTIES

• Acid pKa: 3.9265196
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2000812
• LogD (pH = 7.4): -0.41944847
• Log P: 2.7802565
• Molar Refractivity: 72.3113 cm^3
• Polarizability: 29.630226 Å^3
• Polar Surface Area: 72.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.985

Product Information

• Purity: 95+%