2-[4-(5-methyl-1,2-oxazole-4-amido)phenyl]acetic acid

• ChemBase ID: 261216
• Molecular Formular: C13H12N2O4
• Molecular Mass: 260.24538
• Monoisotopic Mass: 260.07970687
• SMILES: c1(C(=O)Nc2ccc(CC(=O)O)cc2)c(onc1)C
• Canonical SMILES: O=C(c1cnoc1C)Nc1ccc(cc1)CC(=O)O
• InChI: InChI=1S/C13H12N2O4/c1-8-11(7-14-19-8)13(18)15-10-4-2-9(3-5-10)6-12(16)17/h2-5,7H,6H2,1H3,(H,15,18)(H,16,17)
• InChIKey: SCKCCWYEZOEARX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(5-methyl-1,2-oxazole-4-amido)phenyl]acetic acid
• IUPAC Traditional name: [4-(5-methyl-1,2-oxazole-4-amido)phenyl]acetic acid
• Synonyms: 2-{4-[(5-methyl-1,2-oxazole-4-)amido]phenyl}acetic acid

Database IDs

• MDL Number: MFCD09733330
• PubChem SID: 164317126
• PubChem CID: 16786571

CALCULATED PROPERTIES

• Acid pKa: 3.2252307
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.98677903
• LogD (pH = 7.4): -2.1741488
• Log P: 1.2669857
• Molar Refractivity: 69.4908 cm^3
• Polarizability: 24.970816 Å^3
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): 0.637

Product Information

• Purity: 95%