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

• ChemBase ID: 15115
• Molecular Formular: C12H11NO5
• Molecular Mass: 249.21944
• Monoisotopic Mass: 249.06372246
• SMILES: c1(c2cc(no2)C(=O)O)cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1onc(c1)C(=O)O
• InChI: InChI=1S/C12H11NO5/c1-16-9-4-3-7(5-11(9)17-2)10-6-8(12(14)15)13-18-10/h3-6H,1-2H3,(H,14,15)
• InChIKey: XIPXHDKCCWLQEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid
• IUPAC Traditional name: 5-(3,4-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid
• Synonyms: 5-(3,4-dimethoxyphenyl)isoxazole-3-carboxylic acid; 5-(3,4-Dimethoxy-phenyl)-isoxazole-3-carboxylic acid; 5-(3,4-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid

Database IDs

• CAS Number: 33282-17-6
• MDL Number: MFCD05667173
• PubChem SID: 160978422
• PubChem CID: 1090980

CALCULATED PROPERTIES

• Acid pKa: 3.9058852
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.033084758
• LogD (pH = 7.4): -1.5774326
• Log P: 1.6331084
• Molar Refractivity: 62.3243 cm^3
• Polarizability: 24.683973 Å^3
• Polar Surface Area: 81.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.71074
• Hydrophobicity(logP): 2.165

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%