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[ CAS No. 59803-98-4 ] {[proInfo.proName]}

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Chemical Structure| 59803-98-4
Chemical Structure| 59803-98-4
Structure of 59803-98-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 59803-98-4 ]

CAS No. :59803-98-4 MDL No. :MFCD00153878
Formula : C11H10BrN5 Boiling Point : -
Linear Structure Formula :- InChI Key :XYLJNLCSTIOKRM-UHFFFAOYSA-N
M.W : 292.13 Pubchem ID :2435
Synonyms :
UK-1434;AGN-19342;Brimonidine
Chemical Name :5-Bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine

Calculated chemistry of [ 59803-98-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.18
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 77.77
TPSA : 62.2 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.73
Log Po/w (XLOGP3) : 0.59
Log Po/w (WLOGP) : 0.81
Log Po/w (MLOGP) : 1.31
Log Po/w (SILICOS-IT) : 2.42
Consensus Log Po/w : 1.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.33
Solubility : 1.38 mg/ml ; 0.00472 mol/l
Class : Soluble
Log S (Ali) : -1.47
Solubility : 9.91 mg/ml ; 0.0339 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -5.14
Solubility : 0.00212 mg/ml ; 0.00000724 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.79

Safety of [ 59803-98-4 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P264-P270-P301+P310+P330-P405-P501 UN#:2811
Hazard Statements:H301 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 59803-98-4 ]

* 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 [ 59803-98-4 ]

[ 59803-98-4 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 59803-98-4 ]
  • [ 130-85-8 ]
  • [ 1084892-10-3 ]
YieldReaction ConditionsOperation in experiment
86% In ethanol; dimethyl sulfoxide; at 20 - 65℃;Product distribution / selectivity; EXAMPLE 11; Preparation of Other Lots of Complexes Comprising Brimonidine and Selected CounterionsSeveral lots of complexes, in quantities of 1-4 grams, comprising brimonidine and selected counterions were prepared.EXAMPLE 11-1Complex Comprising Brimonidine and Pamoic AcidIn a two-liter, three-neck round bottom flask equipped with overhead stirrer, heating mantle, condenser, temperature probe, and N2 inlet, 2.0 g of brimonidine (lot BRMB-001 L08) was dissolved in ethanol (800 mL) at 65° C. <strong>[130-85-8]Pamoic acid</strong> (1.05 eq, 7.5 mL, 0.5M in DMSO) was then added. The resulting solution was stirred for 10 minutes and then cooled at 20° C./h to ambient temperature. At 50° C., precipitation of solids was observed. The mixture stirred overnight at ambient temperature and was then filtered. The solids were then dried under vacuum at ambient temperature for 72 h affording 2.872 g (86percent yield) of yellow solids (lot No. PDH-P-36(1)). XRD spectra of this material and another sample (lot JMS-A-23(1)) previously prepared are shown in FIG. 6. The spectra are consistent, indicating that the material was reproduced. A proton NMR spectrum of lot No. PDH-P-36(1) is shown in FIG. 9.
In 1-methyl-pyrrolidin-2-one; water; at 70℃;Product distribution / selectivity; EXAMPLE 9; Preparation of Brimonidine Pamoate ComplexBrimonidine and pamoic acid, at a molar ratio of 1:1, were mixed and dispersed in N-methylpyrrolidone ("NMP"). The solution of brimonidine and pamoic acid in NMP was heated while stirring to dissolve brimonidine (the final temperature, typically less than 70° C., was chosen so as not to lose significant amount of solvent). Water, as an anti-solvent, was added until the solution began to become cloudy, indicating that the complex started to precipitate. The precipitation was allow to proceed; for example, for several hours or overnight. The precipitated was filtered under vacuum, and dry solid comprising the brimonidine pamoate complex was recovered. Other solvents, known to people skilled in the art, may be used for a compound that provides the counterion to the alpha2-adrenergic agonist, as appropriate. Solubilities of brimonidine free base, brimonidine pamoate, and brimonidine tartrate in water were measured, after 11 days on a twist shaker, to be 215.1 mug/ml, 20.7 mug/ml, and 41588 mug/ml, respectively. FIGS. 1, 2, and 3 show NMR spectra of brimonidine free base, pamoic acid, and brimonidine pamoate complex, respectively. FIG. 4 shows XRD spectra of pamoic acid (bottom curve), brimonidine free base (middle curve), and simple solid mixture of brimonidine and pamoic acid (top curve). FIG. 5 shows XRD spectra of pamoic acid (bottom curve), brimonidine free base (top curve), and complex of brimonidine and pamoic acid (middle curve).
at 60 - 70℃;Product distribution / selectivity; EXAMPLE 10; Preparation of Various Complexes Comprising Brimonidine and Selected CounterionsIn this experiment, various complexes comprising Brimonidine and counterions of one of the following acids were prepared: pamoic acid, capric acid, sebacic acid, hippuric acid, naproxen, 1-hydroxy-2-naphthoic acid, palmitic acid, and stearic acid. Variations of the procedure described in the following disclosure may be made within the skill of a person of ordinary skill in the art without departing from the scope of the present invention. Brimonidine free base in a preselected solvent was heated to about 60-70° C. The organic acid in another portion of the solvent was added into the heated mixture or was included in the original mixture before heating. The heating of the combined mixture was continued for an additional period, which was not critical. In certain embodiments, an antisolvent was added to the combined mixture, preferably at a lower temperature, to effect a precipitation of the complex of brimonidine and the counterion. It may be advantageous to remove a portion of the solvent and antisolvent to assist the precipitation. In certain other embodiments, the heated combined mixture was cooled down to a lower temperature, such as room temperature (or below) to effect the precipitation of the complex of brimonidine and the counterion. The precipitate was then filtered and dried to yield the final complex. The solubility of various complexes in water at the resulting pH is shown in Table 9.
  • 2
  • [ 59803-98-4 ]
  • [ 130-85-8 ]
  • brimonidine hemipamoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
In ethanol; dimethyl sulfoxide; at 65℃; for 0.5h; Brimonidine Pamoate Polymorph Form AIn a 5 L 3-neck round bottom flask equipped with overhead stirrer, heating mantle, condenser, temperature probe, and N2 inlet, 4.8 g of brimonidine (lot 1-080085) was dissolved in ethanol (2000 mL) at 65° C. <strong>[130-85-8]Pamoic acid</strong> (1.05 eq, 19.0 mL, 0.5M in DMSO (dimethyl sulfoxide)) was then added. The resulting solution was stirred for 30 minutes at 65° C. and then cooled at 20° C./hour to ambient temperature. At the onset of the cooling profile, precipitation of solids was observed. The mixture stirred overnight at ambient temperature and was then filtered. The resulting solids were dried under vacuum at ambient temperature for 4 days before being analyzed by XRPD to confirm the solid form, designated as Form A. FIG. 1 shows an XRPD spectrum of brimonidine pamoate polymorph Form A (lot SUC-I-130(1)).In one aspect, polymorph Form A is characterized by an XRPD spectrum comprising major peaks at 2psi angles of 13.5, 20.6, 21.1, and 24.4°+/-0.2°.In another aspect, polymorph Form A is characterized by an XRPD spectrum comprising peaks at 2psi angles of 7.6, 12.2, 12.7, 13.5, 20.6, 21.1, 24.4, 26.5, and 27.7°+/-0.2°.1H NMR analysis of this material showed approximately 3.7 wt percent residual ethanol and a 0.5:1 pamoate to brimonidine ratio confirming the formation of a hemi-pamoate salt of brimonidine. FIG. 2 shows an NMR spectrum for brimonidine pamoate polymorph Form A (lot SUC-I-130(1).Thermal analysis of Form A showed a single DSC endotherm at 221° C. (see FIG. 3) attributed to the melting of the salt and 3.5percent TGA weight loss through 190° C. (see FIG. 4) attributed to the removal of ethanol.FIG. 5 shows a Raman spectroscopy spectrum of Form A (lot SUC-I-130(1), to be compared to Raman spectra of other polymorphs.In one aspect, polymorph Form A is characterized by a Raman spectroscopy spectrum comprising major peaks at 1340.8, 1352.4, 1365.8, 1402.0, and 1460.3 cm-1.In another aspect, polymorph Form A is characterized by a Raman spectroscopy spectrum comprising peaks at 135.4, 169.3, 189.2, 233.0, 326.9, 547.9, 693.3, 719.4, 838.3, 938.3, 1031.1, 1197.6, 1252.4, 1270.2, 1340.8, 1352.4, 1365.8, 1402.0, 1460.3, 1549.0, 1556.0, and 1571.0 cm-1.Moisture sorption analysis of Form A showed this hemi-pamoate polymorph to be slightly hygroscopic, adsorbing 2.2 percent by weight ("wt percent") water at 60 percent relative humidity ("percent RH") and 2.5 wt percent water at 90percent RH. Upon desorption, no hysteresis or indication of hydrate formation was observed. XRPD analysis of the solids following moisture sorption analysis afforded a diffraction pattern which was consistent with the Form A starting material, indicating no polymorphic form conversion had occurred during the experiment.
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Chemical Structure| 70359-46-5

A139688[ 70359-46-5 ]

5-Bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine (2R,3R)-2,3-dihydroxysuccinate

Reason: Free-salt

; ;