2-(2-ethyl-2,3-dihydro-1-benzofuran-5-yl)acetic acid

• ChemBase ID: 169518
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: c1c(cc2c(c1)OC(C2)CC)CC(=O)O
• Canonical SMILES: CCC1Oc2c(C1)cc(cc2)CC(=O)O
• InChI: InChI=1S/C12H14O3/c1-2-10-7-9-5-8(6-12(13)14)3-4-11(9)15-10/h3-5,10H,2,6-7H2,1H3,(H,13,14)
• InChIKey: MYQXHLQMZLTSDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethyl-2,3-dihydro-1-benzofuran-5-yl)acetic acid
• IUPAC Traditional name: furofenac
• Synonyms: 2-Ethyl-2,3-dihydro-5-benzofuranacetic Acid; 2-Ethyl-2,3-dihydro-5-benzofuranylacetic Acid; SAS 650; Furofenac

Database IDs

• CAS Number: 56983-13-2
• PubChem SID: 162263650
• PubChem CID: 42091

CALCULATED PROPERTIES

• Acid pKa: 4.2544045
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1649708
• LogD (pH = 7.4): -0.56340295
• Log P: 2.4323087
• Molar Refractivity: 56.0812 cm^3
• Polarizability: 21.760843 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 96-98°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - F864700

A new anti-inflammatory drug. Effect of SAS 650 (Furofenac) on malondialdehyde production by platelets.

REFERENCES

• Bertoli, D., et al.: Int. J. Tissue Reactions, 2, 217 (1980)