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

• ChemBase ID: 114142
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: c1(noc(c1)c1c(cc(cc1)C)C)C(=O)O
• Canonical SMILES: Cc1ccc(c(c1)C)c1onc(c1)C(=O)O
• InChI: InChI=1S/C12H11NO3/c1-7-3-4-9(8(2)5-7)11-6-10(12(14)15)13-16-11/h3-6H,1-2H3,(H,14,15)
• InChIKey: SYIAGMFEYCGFSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07377127
• PubChem SID: 162099476
• PubChem CID: 16783895

CALCULATED PROPERTIES

• Acid pKa: 3.9059124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3752962
• LogD (pH = 7.4): -0.23523317
• Log P: 2.9752936
• Molar Refractivity: 59.4803 cm^3
• Polarizability: 23.130947 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.643

Product Information

• Purity: 95%