2-[5-(4-methylphenyl)-1,3-oxazol-2-yl]benzoic acid

• ChemBase ID: 250377
• Molecular Formular: C17H13NO3
• Molecular Mass: 279.29002
• Monoisotopic Mass: 279.08954328
• SMILES: c1(ncc(o1)c1ccc(cc1)C)c1c(C(=O)O)cccc1
• Canonical SMILES: Cc1ccc(cc1)c1cnc(o1)c1ccccc1C(=O)O
• InChI: InChI=1S/C17H13NO3/c1-11-6-8-12(9-7-11)15-10-18-16(21-15)13-4-2-3-5-14(13)17(19)20/h2-10H,1H3,(H,19,20)
• InChIKey: QHDXXCCWUXBCLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(4-methylphenyl)-1,3-oxazol-2-yl]benzoic acid
• IUPAC Traditional name: 2-[5-(4-methylphenyl)-1,3-oxazol-2-yl]benzoic acid
• Synonyms: 2-[5-(4-methylphenyl)-1,3-oxazol-2-yl]benzoic acid

Database IDs

• MDL Number: MFCD00491494
• PubChem SID: 164306287
• PubChem CID: 7131003

CALCULATED PROPERTIES

• Acid pKa: 3.0454311
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2549675
• LogD (pH = 7.4): 0.208888
• Log P: 3.6781383
• Molar Refractivity: 89.1801 cm^3
• Polarizability: 31.645058 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 3.461

Product Information

• Purity: 95%