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[ CAS No. 67227-57-0 ] {[proInfo.proName]}

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Chemical Structure| 67227-57-0
Chemical Structure| 67227-57-0
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Quality Control of [ 67227-57-0 ]

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Product Details of [ 67227-57-0 ]

CAS No. :67227-57-0 MDL No. :MFCD04112986
Formula : C17H20ClNO6S Boiling Point : -
Linear Structure Formula :- InChI Key :CVKUMNRCIJMVAR-UHFFFAOYSA-N
M.W : 401.86 Pubchem ID :49659
Synonyms :
Fenoldopam methanesulfonate;SKF-82526 mesylate;Fenoldopam mesylate, Corlopam, SKF 82526J;SKF 82526J;Fenoldopam (mesylate);Corlopam mesylate;SKF 82526 (mesylate)
Chemical Name :6-Chloro-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-benzo[d]azepine-7,8-diol methanesulfonate

Calculated chemistry of [ 67227-57-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.29
Num. rotatable bonds : 1
Num. H-bond acceptors : 7.0
Num. H-bond donors : 5.0
Molar Refractivity : 103.61
TPSA : 135.47 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -9.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.07
Log Po/w (XLOGP3) : -0.78
Log Po/w (WLOGP) : 2.94
Log Po/w (MLOGP) : 1.37
Log Po/w (SILICOS-IT) : 2.92
Consensus Log Po/w : 1.7

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.12
Solubility : 3.08 mg/ml ; 0.00766 mol/l
Class : Soluble
Log S (Ali) : -1.59
Solubility : 10.4 mg/ml ; 0.0259 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -4.72
Solubility : 0.00762 mg/ml ; 0.000019 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.46

Safety of [ 67227-57-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H317-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 67227-57-0 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 67227-57-0 ]

[ 67227-57-0 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 21087-29-6 ]
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  • 2
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  • [ 100166-75-4 ]
YieldReaction ConditionsOperation in experiment
With methanesulfonic acid; In methanol; water;pH 2.2;Purification / work up; Example 8 Purification of Fenoldopam Mesylate; A solution of 100 grams of Fenoldopam mesylate, of the type prepared in example 8, was dissolved in a mixture of 6300 grams of distilled apyrogenic water, 700 grams of methanol, and an amount of methanesulfonic acid q.b., sufficient to provide a pH of 2.2, was charged onto a 40×300 mm C-18 CARTRIDGE, and eluted with about 7 liters of 12 percent by weight methanolic acid solution. The fractions having a purity greater than 99 percent were pooled, concentrated, and crystallized as described in example 8. The product was triturated with 1600 grams of hot isopropanol, cooled, filtered again, and finally dried at 80 under vacuum for 16 hours. As a result, 87 grams of a non-hygroscopic crystalline, first crop of product, having an HPLC purity of 100 percent was obtained.
3.6 g (61%) It was recrystallized from MeOH (200 ml) to obtain 3.6 g (61%) of 6-chloro-2,3,4,5-tetrahydro-1-(4-hydroxyphenyl)-1H-3-benzazepine-7,8-diol methanesulfonate. mp 270 C. (dec.) NMR (400 MHz, DMSO) delta: 2.32 (3H, s), 2.90 (1H, dd), 3.15~3.22 (1H, m), 3.33~3.45 (4H, m), 4.44 (1H, dd), 6.09 (1H, s), 6.81 (2H, d), 7.00 (2H, d), 8.79 (1H, br), 8.93 (1H, br), 8.99 (1H, s), 9.46 (1H, s), 9.47 (1H, s) ·MS (FAB) 306 (M+1)
  • 4
  • [ 75-75-2 ]
  • [ 67227-56-9 ]
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YieldReaction ConditionsOperation in experiment
In methanol; at 20℃; for 16h;pH 2.5;Product distribution / selectivity; Example 7 Preparation of Fenoldopam Mesylate; A 2 liter glass reactor was charged with 79 grams of Fenoldopam hydrobromide, 790 grams of methanol, and stirred and under nitrogen for 30 minutes. A solution of 18 grams of sodium bicarbonate in 345 grams of distilled apyrogenic water was added. The mixture was stirred for 15 minutes at room temperature, cooled to 5 C., and filtered on a Buechner funnel. The precipitate was rinsed with 400 grams of distilled apyrogenic water, and transferred to another flask together with 790 grams of methanol. The resulting mixture was acidified with 19 grams of methanesulfonic acid to a pH of 2.5. After clarification, the solution was evaporated to about 400 grams under vacuum, 400 grams of water were added, and the mixture was again evaporated to 333 grams. After 16 hours of stirring at room temperature, the precipitate was filtered on a Buechner funnel, and washed, first with 40 grams of distilled apyrogenic water, and then with 160 grams of isopropanol. After 16 hours of drying at 60 C. under vacuum, 70.3 grams of fenoldopam mesylate (85.9% yield), having an HPLC purity of 99.4 percent, was obtained.
  • 5
  • fenoldopam mesylate dihydrate [ No CAS ]
  • [ 67227-57-0 ]
YieldReaction ConditionsOperation in experiment
In isopropyl alcohol; at 20℃; for 2.5h;Heating / reflux;Product distribution / selectivity; Example 14 Preparation of Fenoldopam Mesylate Type II; [00068] The resulting filter cake of Example 12 was then suspended with 4800 grams of isopropanol in a flask, refluxed for half hour, and stirred for 2 hours at room temperature. The suspension was cooled at room temperature, filtered, and the crystals were rinsed with 210 grams of isopropanol. The product was dried in an oven at 80C under vacuum for 16 hours, providing 269 grams of product. An XRD analysis confirmed the sample was fenoldopam mesylate Type II.Example 15 - Preparation of Fenoldopam Mesylate Type II; [00069] The resulting filter cake in Example 13 was suspended with 4800 grams of isopropanol in a flask, refluxed for half hour, and stirred for 2 hours at room EPO <DP n="20"/>temperature. The suspension was cooled at room temperature, filtered, and the crystals were rinsed with 210 grams of isopropanol. The product was dried in an oven at 80C under vacuum for 16 hours, providing 260.5 grams of product. An XRD analysis confirmed the sample was fenoldopam mesylate Type II.
at 20 - 40℃; for 16 - 24h;Product distribution / selectivity; Example 29 - Preparation of Fenoldopam Mesylate Type VI; [00082] Fenoldopam Type VI was produced when a mixture of about 50 mg of fenoldopam mesylate Type I, produced in Examples 2 and 4, was exposed to 0 percent relative humidity at room temperature for 8 days. The results of the XRD and TGA analysis of the exposed material are provided in Table 4. EPO <DP n="25"/>iV"* ii,_. U / U 31 IU O ?? C'li Xirf JL ￡3Table 4Hygroscopicity Results of Fenoldopam Mesylate Type IExample 30 - Preparation of Fenoldopam Mesylate Type VI; [00083] The remaining part of the sample of fenoldopam mesylate Type I, produced in Example 5, was dried at 40C under vacuum for 16 hours, providing a product, having a water content of 1.19 percent by weight. Following an additional 16 hours of drying under the same conditions resulted in a water content of 2.71 percent by weight. When the product was left under a hood in ambient air for 3 days, 2.5 grams of product, having a water content of 4.7 percent by weight, was produced. An XRD analysis confirmed the product was fenoldopam mesylate Type VI.Example 31 - Preparation of Fenoldopam Mesylate Type VI; [00084] The remaining part of the sample produced in Example 6 was dried at400C under vacuum for 16 hours, yielding a product, having a water content of 0.82 percent by weight. Following additional drying for 16 hours under those conditions, the water content was 0.94 percent by weight. Exposure to ambient air under a hood for 3 days resulted in a product having a water content of 4.63 percent by weight. An XRD analysis confirmed the product was fenoldopam mesylate Type VI.
  • 6
  • [ 67227-57-0 ]
  • fenoldopam mesylate dihydrate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With methanesulfonic acid; water; In methanol;pH 2.3 - 3.7;Product distribution / selectivity; Example 1 - Preparation of Fenoldopam Mesylate Type I; [00056] 200 grams of <strong>[67227-57-0]fenoldopam mesylate</strong> were obtained and purified by column chromatography, followed by a single crystallization. The wet crystals of <strong>[67227-57-0]fenoldopam mesylate</strong> were then combined with a mixture of 560 grams of methanol and 1400 grams of water and 0.2 g of methanesulfonic acid, sufficient to provide a pH EPO <DP n="15"/>of 3.7 to form a solution, which was cla?fied through a disposable filter unit, and concentrated under vacuum in an evaporating flask with an external bath temperature of 600C to about 950 grams. The suspension was then cooled at 0 to 20C with stirring overnight, and then filtered. The filter cake was washed with 100 grams of cold water, and the product was dried in an oven at 80C under vacuum for 16 hours, providing a yield of 172.4 grams of product. An XRD analysis confirmed the sample was Type I.Example 12 - Preparation of Fenoldopam Mesylate Type I; A solution of 300 grams of <strong>[67227-57-0]fenoldopam mesylate</strong> (after chromatography) in a mixture of 2420 grams of methanol and 17740 grams of water and 11 grams of methanesulfonic acid, sufficient to provide a pH of 2.3, was clarified through a disposable filter cartridge, rinsed with 200 grams of methanol, and concentrated under vacuum in an evaporating flask at an external bath temperature of 700C to about 1800 grams. The suspension was cooled at room temperature with stirring, left overnight, and then cooled at 0 to 20C for 2 hours, and filtered. The filter cake was washed with 210 grams of water, and the wet crystals were washed with 750 grams of isopropanol. An XRD analysis confirmed the sample was <strong>[67227-57-0]fenoldopam mesylate</strong> Type I.Example 13 - Preparation of Fenoldopam Mesylate Type I; [00067] A solution of 300 grams of <strong>[67227-57-0]fenoldopam mesylate</strong> (after chromatography) in a mixture of 2420 grams of methanol and 17740 grams of water and 11 grams of methanesulfonic acid, having a pH of 2.3, was clarified through a disposable filter cartridge, rinsed with 200 grams of methanol, and concentrated under vacuum in an evaporating flask at an external bath temperature of 70C to about 1800 grams. The suspension was cooled at room temperature with stirring, left overnight, then cooled at 0 to 2 for 2 hours, and filtered. The filter cake was washed with 210 grams of water, and an XRD analysis confirmed the sample was <strong>[67227-57-0]fenoldopam mesylate</strong> Type .
With methanesulfonic acid; water;pH 2.2;Product distribution / selectivity; Example 6 - Preparation of Fenoldopam Mesylate Type I; [00061] A 16 gram sample of <strong>[67227-57-0]fenoldopam mesylate</strong> was dissolved in 800 grams of water. The pH of the resulting solution was adjusted to 2.2 with methanesulfonic acid, the solution was concentrated under vacuum to 160 grams, and cooled with stirring at room temperature. The resulting suspension was then left to crystallize in a refrigerator, without stirring, at a temperature of from 0 to 5 overnight. The suspension was then filtered, and a small sample of this wet cake was analyzed by XRD, which demonstrated that the sample was <strong>[67227-57-0]fenoldopam mesylate</strong> Type I.
With water; In methanol;Product distribution / selectivity; Example 2 - Preparation of Fenoldopam Mesylate Type I; [00057] 200 grams of <strong>[67227-57-0]fenoldopam mesylate</strong> were obtained and purified by column chromatography, followed by a single crystallization. The wet crystals of <strong>[67227-57-0]fenoldopam mesylate</strong> were then combined with a mixture of 560 grams of methanol and 1400 grams of water to form a solution, which was clarified through a disposable filter unit, and concentrated under vacuum in an evaporating flask with an external bath temperature of 60C to about 950 grams. The suspension was then cooled at 0 to 20C with stirring for 2 hours, and then filtered. The filter cake was washed with 100 grams of cold water, and the product was dried in an oven at 800C under vacuum for 16 hours, providing a yield of product of 167.6 grams, containing 0.4 percent by weight water. An XRD analysis confirmed the sample was <strong>[67227-57-0]fenoldopam mesylate</strong> Type I. Example 3 - Preparation of Fenoldopam Mesylate Type I; [00058] 165 grams of <strong>[67227-57-0]fenoldopam mesylate</strong> were obtained and purified by column chromatography, followed by a single crystallization. The wet crystals of <strong>[67227-57-0]fenoldopam mesylate</strong> were then combined with a mixture of 462 grams of methanol and 1155 grams of water to form a solution, which was clarified through a disposable filter unit, and concentrated under vacuum in an evaporating flask with an external bath temperature of 700C to about 770 grams. Then, 1000 grams of water were added, the suspension was evaporated to 770 grams, cooled at 0 to 2C with stirring for 2 hours, and then filtered. The filter cake was washed with 82 grams of cold water, and the product was dried in an oven at 80 C under vacuum for 16 hours, providing a product yield of 101.8 grams, having an initial water content of 0.94 percent by weight. An XRD analysis confirmed the sample was <strong>[67227-57-0]fenoldopam mesylate</strong> Type . EPO <DP n="16"/>S-kappa u i / '(J b> Ii i&/ -J +/- B Jr1 b _ _, , . _ _ ,Example 4 - Preparation of Fenoldopam Mesylate Type I; [00059] 50 grams of <strong>[67227-57-0]fenoldopam mesylate</strong> were obtained and purified by column chromatography, followed by a single crystallization. The wet crystals of <strong>[67227-57-0]fenoldopam mesylate</strong> were then combined with a mixture of 140 grams of methanol and 350 grams of water to form a solution, which was clarified through a disposable filter unit, and concentrated under vacuum in an evaporating flask, having an external bath temperature of 7O0C, to about 230 grams. The suspension was cooled at 0 to 20C with stirring for 2 hours, and then filtered. The filter cake was washed with 100 grams of cold water, and the product was dried in an oven at 80C under vacuum for 16 hours, providing a product yield of 38 grams, having an initial water content of 0.2 percent by weight. An XRD analysis confirmed the sample was <strong>[67227-57-0]fenoldopam mesylate</strong> Type .
With water;Product distribution / selectivity; Example 5 - Preparation of Fenoldopam Mesylate Type I; [00060] A 7 gram sample of <strong>[67227-57-0]fenoldopam mesylate</strong> was dissolved in 350 grams of water at 80C. The solution was then cooled with stirring at room temperature, and the resulting suspension was left to crystallize in a refrigerator, without stirring, at a temperature of from 0 to 5C overnight. The suspension was then filtered. A small sample of the wet filter cake was analyzed by XRD, and determined to be <strong>[67227-57-0]fenoldopam mesylate</strong> Type I.

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Chemical Structure| 67227-56-9

A400000[ 67227-56-9 ]

Fenoldopam

Reason: Free-salt

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