2-(4-formylphenyl)propanoic acid

• ChemBase ID: 169428
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: c1cc(ccc1C=O)C(C)C(=O)O
• Canonical SMILES: O=Cc1ccc(cc1)C(C(=O)O)C
• InChI: InChI=1S/C10H10O3/c1-7(10(12)13)9-4-2-8(6-11)3-5-9/h2-7H,1H3,(H,12,13)
• InChIKey: IAXYHYOWEQQFMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-formylphenyl)propanoic acid
• IUPAC Traditional name: 2-(4-formylphenyl)propanoic acid
• Synonyms: 4-Formyl-α-methylbenzeneacetic Acid; 2-(p-Formylphenyl)propionic Acid; Ibuprofen Impurity K; rac 2-(4-Formylphenyl)propionic Acid(Ibuprofen Impurity K)

Database IDs

• CAS Number: 43153-07-7
• PubChem SID: 162263560
• PubChem CID: 10219663

CALCULATED PROPERTIES

• Acid pKa: 3.9511855
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.31008217
• LogD (pH = 7.4): -1.3199131
• Log P: 1.8664827
• Molar Refractivity: 48.5241 cm^3
• Polarizability: 18.268028 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 159-161°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - F700900

Degradation product of Ibuprofen arising from oxidative and thermal treatments. Ibuprofen impurity K.

REFERENCES

• Heikkinen, L., et al.: Acta Pharm. Fenn., 92, 275 (1983)
• Vargas, F., et al.: Pharmazie, 11, 767 (1983)
• Lee, J., et al.: Pharm. Res., 9, S170 (1983)