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

• ChemBase ID: 282873
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: c1(c(ocn1)c1ccc(cc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1ncoc1c1ccc(cc1)C
• InChI: InChI=1S/C11H9NO3/c1-7-2-4-8(5-3-7)10-9(11(13)14)12-6-15-10/h2-6H,1H3,(H,13,14)
• InChIKey: SEGAPYFKYCVPBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04112093
• PubChem SID: 180668404
• PubChem CID: 2739750

CALCULATED PROPERTIES

• Acid pKa: 3.912875
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.44591817
• LogD (pH = 7.4): -1.1676801
• Log P: 2.0392184
• Molar Refractivity: 53.7065 cm^3
• Polarizability: 21.366594 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 1.972

Product Information

• Purity: 95%