2-{2-[(2,2,2-2H3)ethyl]-2,3-dihydro-1-benzofuran-5-yl}acetic acid

• ChemBase ID: 169519
• 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-[(2,2,2-^2H₃)ethyl]-2,3-dihydro-1-benzofuran-5-yl}acetic acid
• IUPAC Traditional name: {2-[(2,2,2-^2H₃)ethyl]-2,3-dihydro-1-benzofuran-5-yl}acetic acid
• Synonyms: 2-(Ethyl-d3)-2,3-dihydro-5-benzofuranacetic Acid; 2-(Ethyl-d3)-2,3-dihydro-5-benzofuranylacetic Acid; SAS 650-d3; Furofenac-d3

Database IDs

• PubChem SID: 162263651
• PubChem CID: 71317015

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: 21.760849 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F864702

Labelled Furofenac (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)