3-(2-methoxyphenyl)-5-methyl-2,3-dihydro-1,2-oxazole-4-carboxylic acid

• ChemBase ID: 798475
• Molecular Formular: C12H13NO4
• Molecular Mass: 235.23592
• Monoisotopic Mass: 235.0844579
• SMILES: O1NC(C(=C1C)C(=O)O)c1c(cccc1)OC
• Canonical SMILES: COc1ccccc1C1NOC(=C1C(=O)O)C
• InChI: InChI=1S/C12H13NO4/c1-7-10(12(14)15)11(13-17-7)8-5-3-4-6-9(8)16-2/h3-6,11,13H,1-2H3,(H,14,15)
• InChIKey: ZYSPUBDATORSTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)-5-methyl-2,3-dihydro-1,2-oxazole-4-carboxylic acid
• IUPAC Traditional name: 3-(2-methoxyphenyl)-5-methyl-2,3-dihydro-1,2-oxazole-4-carboxylic acid
• Synonyms: 3-(2-methoxyphenyl)-5-methyl-2,3-dihydroisoxazole-4-carboxylic acid

Database IDs

• CAS Number: 93041-44-2

CALCULATED PROPERTIES

• Acid pKa: 4.487885
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.015397744
• LogD (pH = 7.4): -1.7644808
• Log P: 0.87445295
• Molar Refractivity: 72.1019 cm^3
• Polarizability: 23.838211 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%