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

• ChemBase ID: 114138
• Molecular Formular: C12H11NO5
• Molecular Mass: 249.21944
• Monoisotopic Mass: 249.06372246
• SMILES: c1(cc(c2c(ccc(c2)OC)OC)on1)C(=O)O
• Canonical SMILES: COc1ccc(c(c1)c1onc(c1)C(=O)O)OC
• InChI: InChI=1S/C12H11NO5/c1-16-7-3-4-10(17-2)8(5-7)11-6-9(12(14)15)13-18-11/h3-6H,1-2H3,(H,14,15)
• InChIKey: SHKJDWPURNWNTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07377123
• PubChem SID: 162099031
• PubChem CID: 16787141

CALCULATED PROPERTIES

• Acid pKa: 3.9042003
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.031461075
• LogD (pH = 7.4): -1.5783079
• Log P: 1.6331084
• Molar Refractivity: 62.3243 cm^3
• Polarizability: 24.68858 Å^3
• Polar Surface Area: 81.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Partition Coefficient: 1.959
• Hydrophobicity(logP): 1.955

Product Information

• Purity: 95%; 95+%