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

• ChemBase ID: 253055
• Molecular Formular: C14H15NO3
• Molecular Mass: 245.2738
• Monoisotopic Mass: 245.10519335
• SMILES: c1(oc(nc1)CCC(=O)O)c1cc(c(cc1)C)C
• Canonical SMILES: OC(=O)CCc1ncc(o1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C14H15NO3/c1-9-3-4-11(7-10(9)2)12-8-15-13(18-12)5-6-14(16)17/h3-4,7-8H,5-6H2,1-2H3,(H,16,17)
• InChIKey: HLRWTSDBYAZNSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691321
• PubChem SID: 164308965
• PubChem CID: 16227589

CALCULATED PROPERTIES

• Acid pKa: 4.481365
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4000247
• LogD (pH = 7.4): -0.36691973
• Log P: 2.457134
• Molar Refractivity: 67.1975 cm^3
• Polarizability: 26.819292 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 2.398

Product Information

• Purity: 95%