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

• ChemBase ID: 28656
• Molecular Formular: C12H11NO4
• Molecular Mass: 233.22004
• Monoisotopic Mass: 233.06880784
• SMILES: c1(c(noc1C)c1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)c1noc(c1C(=O)O)C
• InChI: InChI=1S/C12H11NO4/c1-7-10(12(14)15)11(13-17-7)8-3-5-9(16-2)6-4-8/h3-6H,1-2H3,(H,14,15)
• InChIKey: IKDPECCMAKOJTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxylic acid
• IUPAC Traditional name: 3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxylic acid
• Synonyms: 3-(4-methoxyphenyl)-5-methyl-4-isoxazolecarboxylic acid; 3-(4-Methoxyphenyl)-5-methylisoxazole-4-carboxylic acid; 3-(4-Methoxyphenyl)-5-methylisoxazole-4-carboxylic acid 97%

Database IDs

• CAS Number: 93041-45-3
• MDL Number: MFCD03407357
• PubChem SID: 160991963
• PubChem CID: 2779764

CALCULATED PROPERTIES

• Acid pKa: 3.9218168
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.48546073
• LogD (pH = 7.4): -1.1319532
• Log P: 2.07034
• Molar Refractivity: 61.1333 cm^3
• Polarizability: 23.890997 Å^3
• Polar Surface Area: 72.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191-194°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%