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

• ChemBase ID: 114143
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: c1(noc(c1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: Cc1ccccc1c1onc(c1)C(=O)O
• InChI: InChI=1S/C11H9NO3/c1-7-4-2-3-5-8(7)10-6-9(11(13)14)12-15-10/h2-6H,1H3,(H,13,14)
• InChIKey: WYRHIMMIRUNJQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 668970-80-7
• MDL Number: MFCD07377105
• PubChem SID: 162099289
• PubChem CID: 23006222

CALCULATED PROPERTIES

• Acid pKa: 3.905861
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8618251
• LogD (pH = 7.4): -0.74868137
• Log P: 2.4618723
• Molar Refractivity: 54.4391 cm^3
• Polarizability: 21.369198 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.308

Product Information

• Purity: 95+%