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

• ChemBase ID: 30732
• Molecular Formular: C12H11NO4
• Molecular Mass: 233.22004
• Monoisotopic Mass: 233.06880784
• SMILES: c1(c(c(on1)C)C(=O)O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1noc(c1C(=O)O)C
• InChI: InChI=1S/C12H11NO4/c1-7-10(12(14)15)11(13-17-7)8-5-3-4-6-9(8)16-2/h3-6H,1-2H3,(H,14,15)
• InChIKey: KOQSJBSGCNLIJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxylic acid
• IUPAC Traditional name: 3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxylic acid
• Synonyms: 3-(2-Methoxy-phenyl)-5-methyl-isoxazole-4-carboxylic acid; 3-(2-methoxyphenyl)-5-methylisoxazole-4-carboxylic acid; 4-Isoxazolecarboxylic acid, 3-(2-methoxyphenyl)-5-methyl 3-(2-methoxyphenyl)-5-methylisoxazole-4-carboxylic acid

Database IDs

• CAS Number: 93041-44-2
• MDL Number: MFCD07376061
• PubChem SID: 160994039
• PubChem CID: 6484100

CALCULATED PROPERTIES

• Acid pKa: 3.9192953
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.483218
• LogD (pH = 7.4): -1.1331861
• Log P: 2.07034
• Molar Refractivity: 61.1333 cm^3
• Polarizability: 23.898338 Å^3
• Polar Surface Area: 72.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%