2-[(3Z)-6-Fluoro-2-Methyl-3-[(4-Methylsulfinylphenyl)Methylidene]Inden-1-Yl]Acetic Acid
[CAS# 32004-68-5]

Identification

• Name: 2-[(3Z)-6-Fluoro-2-Methyl-3-[(4-Methylsulfinylphenyl)Methylidene]Inden-1-Yl]Acetic Acid
• Synonyms: 2-[(3Z)-6-Fluoro-2-Methyl-3-[(4-Methylsulfinylphenyl)Methylene]Inden-1-Yl]Acetic Acid; 2-[(3Z)-6-Fluoro-2-Methyl-3-[(4-Methylsulfinylphenyl)Methylene]-1-Indenyl]Acetic Acid; 2-[(3Z)-6-Fluoro-2-Methyl-3-(4-Methylsulfinylbenzylidene)Inden-1-Yl]Acetic Acid
• Molecular Formula: C₂₀H₁₇FO₃S
• Molecular Weight: 356.41
• CAS Registry Number: 32004-68-5
• EINECS: 250-893-8
• SMILES: C1=CC(=CC2=C1C(/C(=C2CC(O)=O)C)=C\C3=CC=C([S](C)=O)C=C3)F
• InChI: 1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-
• InChIKey: MLKXDPUZXIRXEP-MFOYZWKCSA-N

Properties

• Density: 1.4±0.1g/cm³ (Cal.)
• Boiling point: 581.6±50.0°C at 760 mmHg (Cal.)
• Flash point: 305.6±30.1°C (Cal.)
• solubility: Soluble to 100 mM in DMSO and to 25 mM in ethanol

References

• (1): Kenneth E. Thummel and Danny D. Shen. Percentage Binding in Plasma, "Goodman & Gilman's The Pharmacological Basis of Therapeutics", 10/e, Ed. by Joel G. Hardman, Lee E. Limbird and Alfred Goodman Gilman, McGraw-Hill, pp. 1917-2023'Bound in Plasma' (%) values have been taken from the Table A-II-1 given in Appendix II of the above mentioned reference. Users are requested to go through the comments associated with these values, which have been given as footnotes in the table. Only drugs that had 'Bound in Plasma' values indicated for them have been provided in the files here. Structures (and values) for Clavulanate (22), Heparin (Extensive), Lithium (0), Mycophenolate (MPA: 97.5), Prednisolone (90-95 (<200 ng/ml), ~70(>1 microgm/ml)) and Rapacuronium (50-88) have not been provided here. In all, 280 drugs and their 'Bound in Plasma' values (%) are given in the files here.
• (2): Kenneth E. Thummel and Danny D. Shen. Peak Time, "Goodman & Gilman's The Pharmacological Basis of Therapeutics", 10/e, Ed. by Joel G. Hardman, Lee E. Limbird and Alfred Goodman Gilman, McGraw-Hill, pp. 1917-2023'Peak-Time' values have been taken from the Table A-II-1 given in Appendix II of the above mentioned reference. These are in hours unless otherwise indicated. Users are requested to go through the comments associated with these values, which have been given as footnotes in the table. Only drugs that had 'Peak-Time' values indicated for them have been provided in the files here. Structures (and values) for Clavulanate (1.3), Enoxaparin (3), Epoetin Alfa (SC: 18, IP:12), Etanercept (SC-SD:72(48-96)), Filgrastim (4-5.8), Heparin (3), Interferon Alfa (IM:3.8,SC:7.3), Interferon Beta (SC:1-8), Lithium (IR:0.5-3, SR:2-6), Mycophenolate (MPA: 1.1-2.2), Prednisolone (1.5+-0.5), Sargramostim (A,SC: 1-3, C,SC:1.5-4) and Streptokinase (0.9+-0.21) have not been provided here. In all, 270 drugs and their 'Peak-Time' values are given in the files here.
• (3): Kenneth E. Thummel and Danny D. Shen. Urinary Excretion, "Goodman & Gilman's The Pharmacological Basis of Therapeutics", 10/e, Ed. by Joel G. Hardman, Lee E. Limbird and Alfred Goodman Gilman, McGraw-Hill, pp. 1917-2023Urinary Excretion (%) values have been taken from the Table A-II-1 given in Appendix II of the above mentioned reference. Users are requested to go through the comments associated with these values, which have been given as footnotes in the table. Only drugs that had Urinary Excretion values indicated for them have been provided in the files here. Structures (and values) for Alteplase (t-PA) (Low), Clavulanate (43+-14), Enoxaparin (43), Epoetin alfa (<3), Etanercept (Negligible), Heparin (Negligible), Lithium (95+-15), Mycophenolate (MPA: <1), Prednisolone (26+-9), Rapacuronium (6-22) and Streptokinase (0) have not been provided here. In all, 297 drugs and their Urinary Excretion values (%) are given in the files here.
• (4): Kenneth E. Thummel and Danny D. Shen. Peak Concentration, "Goodman & Gilman's The Pharmacological Basis of Therapeutics", 10/e, Ed. by Joel G. Hardman, Lee E. Limbird and Alfred Goodman Gilman, McGraw-Hill, pp. 1917-2023'Peak-Concentrations' values have been taken from the Table A-II-1 given in Appendix II of the above mentioned reference. The units are indicated along with the values. Users are requested to go through the comments associated with these values, which have been given as footnotes in the table. Structures (and values) for Alteplase (t-PA) (973+-133 ng/ml), Clavulanate (2.8 micro g/ml), Enoxaparin (ACLM: 145+-45 ng/ml, BCLM: 414+-87 ng/ml), Epoetin Alfa (SC: 176+-75 U/l, IP: 375+-123 U/l), Etanercept (IV:2.32 micro-g/ml, SC-SD:1.2 micro-g/ml, SC-MD 3 micro-g/ml), Filgrastim (SC: 4 and 49 ng/ml), Heparin (70+-39 ng/ml), Infliximab (118 micro-g/ml), Interferon Alfa (IV: ~13 ng/ml, IM: 2.0 (1.5-2.6) ng/ml, SC: 1.7 (1.2-2.3) ng/ml), Interferon Beta (IV: 1491+-659 IU/ml, SC: 40+-20 IU/ml), Lithium (IR: 1-2 mM, SR: 0.7-1.2 mM), Mycophenolate (MPA: 8-19 micro-g/ml), Prednisolone (458+-150 ng/ml), Rapacuronium (6-20 micro-g/ml), Sargramostim (A, IV: 5ng/ml, A, SC: 1.5 ng/ml, C, IV: 100 ng/ml, C, SC: 10 ng/ml) and Streptokinase (188+-58 IU/ml) have not been provided here. In all, 304 drugs and their 'Peak-Concentration' values are given in the files here.
• (5): Zhao YH, Abraham MH, Le J, Hersey A, Luscombe CN, Beck G, Sherborne B, and Cooper I. Rate-limited Steps of Human Oral Absorption and QSAR Studies, Pharm Res., 2002, 19(10), 1446-57