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

• ChemBase ID: 276722
• Molecular Formular: C12H11NO4
• Molecular Mass: 233.22004
• Monoisotopic Mass: 233.06880784
• SMILES: c1(nc(oc1C)c1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)c1oc(c(n1)C(=O)O)C
• InChI: InChI=1S/C12H11NO4/c1-7-10(12(14)15)13-11(17-7)8-3-5-9(16-2)6-4-8/h3-6H,1-2H3,(H,14,15)
• InChIKey: AAGVOCGVJGNEII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carboxylic acid
• IUPAC Traditional name: 2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carboxylic acid
• Synonyms: 2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD07379215
• PubChem SID: 164332632
• PubChem CID: 20064153

CALCULATED PROPERTIES

• Acid pKa: 3.756705
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.28116202
• LogD (pH = 7.4): -1.2565223
• Log P: 2.0252306
• Molar Refractivity: 70.3661 cm^3
• Polarizability: 23.238235 Å^3
• Polar Surface Area: 72.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.26

Product Information

• Purity: 95%