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

• ChemBase ID: 34730
• Molecular Formular: C12H11NO5
• Molecular Mass: 249.21944
• Monoisotopic Mass: 249.06372246
• SMILES: c1(c(c2cc(c(cc2)OC)OC)ocn1)C(=O)O
• Canonical SMILES: COc1cc(ccc1OC)c1ocnc1C(=O)O
• InChI: InChI=1S/C12H11NO5/c1-16-8-4-3-7(5-9(8)17-2)11-10(12(14)15)13-6-18-11/h3-6H,1-2H3,(H,14,15)
• InChIKey: ZMWIKEPCGCDJQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carboxylic acid
• IUPAC Traditional name: 5-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carboxylic acid
• Synonyms: 5-(3,4-Dimethoxyphenyl)-1,3-oxazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD07376165
• PubChem SID: 160998037
• PubChem CID: 25219538

CALCULATED PROPERTIES

• Acid pKa: 3.9120252
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3836639
• LogD (pH = 7.4): -1.9968888
• Log P: 1.2104543
• Molar Refractivity: 61.5917 cm^3
• Polarizability: 24.68235 Å^3
• Polar Surface Area: 81.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false