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

• ChemBase ID: 31833
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: c1(oc(nc1)CCC(=O)O)c1ccc(cc1)C
• Canonical SMILES: OC(=O)CCc1ncc(o1)c1ccc(cc1)C
• InChI: InChI=1S/C13H13NO3/c1-9-2-4-10(5-3-9)11-8-14-12(17-11)6-7-13(15)16/h2-5,8H,6-7H2,1H3,(H,15,16)
• InChIKey: KUHSHVDXDQXTQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoic acid
• IUPAC Traditional name: 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoic acid
• Synonyms: 3-(5-p-Tolyl-oxazol-2-yl)-propionic acid; 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoic acid

Database IDs

• CAS Number: 705962-58-9
• MDL Number: MFCD00121343
• PubChem SID: 160995140
• PubChem CID: 16227295

CALCULATED PROPERTIES

• Acid pKa: 4.560566
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.95806074
• LogD (pH = 7.4): -0.81572545
• Log P: 1.9437126
• Molar Refractivity: 62.1563 cm^3
• Polarizability: 25.055477 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.949

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%