成人免费xx,国产又黄又湿又刺激不卡网站,成人性视频app菠萝网站,色天天天天

Home Cart 0 Sign in  

[ CAS No. 937046-98-5 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 937046-98-5
Chemical Structure| 937046-98-5
Structure of 937046-98-5 * Storage: {[proInfo.prStorage]}

Please Login or Create an Account to: See VIP prices and availability

Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

* Shipping: {[proInfo.prShipping]}

Quality Control of [ 937046-98-5 ]

Related Doc. of [ 937046-98-5 ]

Alternatived Products of [ 937046-98-5 ]
Product Citations

Product Details of [ 937046-98-5 ]

CAS No. :937046-98-5 MDL No. :MFCD09033848
Formula : C6H5BrN4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :YGCJBESZJIGDMP-UHFFFAOYSA-N
M.W : 213.04 Pubchem ID :42281383
Synonyms :

Calculated chemistry of [ 937046-98-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.09
TPSA : 56.21 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.52
Log Po/w (XLOGP3) : 1.09
Log Po/w (WLOGP) : 1.08
Log Po/w (MLOGP) : 1.18
Log Po/w (SILICOS-IT) : 0.45
Consensus Log Po/w : 1.06

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.45
Solubility : 0.751 mg/ml ; 0.00352 mol/l
Class : Soluble
Log S (Ali) : -1.86
Solubility : 2.92 mg/ml ; 0.0137 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.21
Solubility : 1.3 mg/ml ; 0.00612 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.34

Safety of [ 937046-98-5 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 937046-98-5 ]

* 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 [ 937046-98-5 ]

[ 937046-98-5 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 820971-67-3 ]
  • [ 937046-98-5 ]
  • [ 937047-70-6 ]
YieldReaction ConditionsOperation in experiment
83% To a stirred suspension of Intermediate B (1.30 g, 6.08 mmol) in THF (31 mL) was added chlorotrimethylsilane (1.54 mL, 12.15 mmol), dropwise. The mixture was stirred at rt for 3 h and 2-propylmagnesium chloride (2M in THF; 12.76 mL, 25.52 mmol) was added dropwise. The suspension immediately went into solution. The mixture was stirred at rt for 2 h and te/-butyl 3-[methoxy(methyl)carbamoyl]azetidine-1-carboxylate (1.93 g, 7.90 mmol) was added in one portion. The reaction was stirred at rt for 16 h. The reaction was poured over a mixture of ice and saturated, aqueous ammonium chloride (200 mL). The mixture was allowed to warm to rt and was extracted with EtOAc (3 x 100 mL). The combined organics were washed with brine, dried (Na2SO4), and concentrated to dryness. The crude residue was purified by ISCO chromatography using a gradient of 50 to 75% ethyl acetate in hexanes to afford 1.6 g (83%) of the desired product. ES-MS m/z 318.14 [M+H]+, HPLC RT (min) 2.58.
  • 2
  • [ 937046-98-5 ]
  • [ 67442-07-3 ]
  • [ 937047-12-6 ]
YieldReaction ConditionsOperation in experiment
84% A 1 L, 3-neck RB flask was fitted with a mechanical stirrer, a nitrogen inlet, thermocouple and thermocontroller, and a water cooling bath. In the flask 7-bromopyrrolo[2,1- f][1 ,2,4]triazin-4-amine (175 g, 352mmol) was suspended in tetrahydrofuran (100 ml_) and treated with chlorotrimethylsilane (7.65g, 70.4 mmol). The mixture was allowed to stir 3 h at rt. A solution of isopropylmagnesium bromide in THF (2M, 70.4 mL, 141 mmol) was added slowly over 20 min taking care that the internal temperature never rose above 40 0C. After 1 h a sample quenched in MeOH and analyzed by RP-HPLC indicated that the metallation was > 90percent complete. The water bath was replaced with an ice-acetone bath and stirring was continued until the internal temperature fell to -10 0C. 2-Chloro-N- methoxy-N-methylacetamide (7.3 g, 53 mmol) was added as a solid, and the reaction allowed to warm to rt over 30 min. The reaction was quenched with MeOH and diluted with EtOAc (200 mL) and 500 mL of citrate buffer (pH 4). The mixture was stirred for 15 min, during which time a thick tan precipitate formed. This was filtered off to provide the desired compound as a tan solid (2g, 27percent). The organic layer was separated, dried with sodium sulfate and filtered through a silica plug. Removal of the solvent in vacuo and trituration of the residue with EtOAc gave a second batch of the desired product (4.3 g, 58percent). The 2 batches were combined to provide the desired product as a tan powder (6.25 g, 84percent). 1H-NMR (DMSO): delta 7.88 (bs, 1 H), 7.80 (s, 1 H), 7.08 (d, 1 H, J = 5 Hz), 6.70 (d, 1H, J = 5 Hz), 4.82 (s, 2H), 3.06 (bs, 1); MS: LC/MS (+esi): m/z=211.2 [MH]+ ;LC/MS rt = 1.69 min.
76% To a stirred suspension of Intermediate B (3.00 g, 14.08 mmol) in THF (50 ml_) was added chlorotrimethylsilane (3.57 mL, 28.16 mmol). The mixture was stirred at rt for 3 h. The mixture was placed in a water ice bath and 2-propylmagnesium chloride (2M in THF; 29.6 mL, 59.14 mmol) was added dropwise. The suspension immediately went into solution. The ice bath was removed and the mixture was stirred at rt for 3 h. The mixture was placed in an ice bath and 2- chloro-AA-methoxy-AA-methylacetamide (2.91 g, 21.12 mmol) was added in one portion. The ice bath was once again removed and the reaction was stirred at rt for 16 h. The reaction was poured over a mixture of ice and saturated, aqueous ammonium chloride (250 mL). The mixture was allowed to warm to rt and EtOAc (200 mL) was added. The undissolved solid was collected by filtration to afford 636 mg (21percent) of the desired product. The layers of the filtrate were separated and and the aqueous phase was extracted with EtOAc (2 x 100 mL). The combined organic layers were washed with brine, dried (Na2SO4), and concentrated to dryness. The crude solid was triturated with EtOAc to provide an additional 1.62 g (55percent) of the desired product, for a combined yield of 2.26 g (76percent). ES-MS m/z 211.47 [M+H]+, HPLC RT (min) 1.67.
  • 3
  • [ 220641-87-2 ]
  • [ 937046-98-5 ]
  • [ 51323-43-4 ]
  • 7-(3-((methyl(tetrahydro-2H-pyran-4-yl)amino)methyl)phenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
60% To a suspension of N-methyltetrahydro-2H-pyran-4-amine (541 mg, 4.69 mmol) and <strong>[51323-43-4](3-(bromomethyl)phenyl)boronic acid</strong> (756 mg, 3.52 mmol) in acetonitrile (8 mL) was added K2C03 (973 mg, 7.04 mmol) under anhydrous conditions. After stirring at room temperature for 10 h, the reaction mixture was concentrated, phosphoric acid,potassium salt (1.50 g, 2.35 mmol), 7-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine (500 mg, 2.347 mmol), dioxane (8 mL) and water (4 mL) were added. The reaction vessel was evacuated, backfilled with N2 and then degassed by bubbling N2 with sonication. Tetrakis triphenylphosphine (271 mg, 0.235 mol) was added and the degassing process was repeated. The resulting reaction mixture was heated at 140 C in a microwave for 45mm. The reaction complex was cooled, filtered, and washed with water. The filtrate was extracted with ethyl acetate (10 mL x 3). The organic layers were combined, dried and concentrated. The crude mixture was dissolved in DMF, and purified by preparative LC Method C to obtain 7-(3 -((methyl(tetrahydro-2H-pyran-4-yl)amino)methyl)phenyl) pyrrolo[2,1-f][1,2,4]triazin-4-amine, TFA (636 mg, 60% yield). LC/MS (M+H) =338.30.
  • 4
  • [ 937046-98-5 ]
  • [ 1227068-67-8 ]
  • 7-(1-acetyl-1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
62% With [1,1?-bis(di-cyclohexylphosphino)ferrocene]dichloropalladium (II); sodium carbonate; In water; tert-butyl alcohol; at 110℃; for 2.0h;Inert atmosphere; Step 1: 7-(1-Acetyl-1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine A mixture of <strong>[1227068-67-8]1-acetyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine</strong> (from Combi-Blocks, 500 mg, 1.99 mmol), 7-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine (from J & W Pharm Lab, 424 mg, 1.99 mmol), sodium carbonate (700 mg, 6.6 mmol), and [1,1'-bis(di-cyclohexylphosphino)ferrocene]dichloropalladium (II) (199 mg, 0.26 mmol) in tert-butyl alcohol (6.0 mL) and water (2.2 mL) was degassed with nitrogen, then stirred and heated at 110 C. for 2 h. The mixture was diluted with ethyl acetate, washed with saturated NaHCO3, water, dried over Na2SO4, filtered and concentrated. The product was purified by Biotage silica gel chromatography (20 g column, 0 to 30% MeOH in EtOAc) to give the desired product as brown solid (317 mg, 62%). LCMS calcd for C13H16N5O (M+H)+: m/z=258.1. Found: 258.1.
  • 5
  • [ 454482-11-2 ]
  • [ 937046-98-5 ]
  • 7-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium phosphate; (chloro(2-dicyclohexylphosphino-2?,4?,6?-triisopropyl-1,1?-biphenyl)[2-(2?-amino-1,1?-biphenyl)]palladium(II)); In 1,4-dioxane; water; at 80℃; for 1h;Inert atmosphere; Sealed tube; Step 1: 7-(1-Methyl-1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine The mixture of 7-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine (from J & W Pharm Lab, 208 mg, 0.97 mmol), <strong>[454482-11-2]1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine</strong> (from Aldrich, 250 mg, 1.12 mmol), potassium phosphate (0.61 g, 2.9 mmol) in 1,4-dioxane (3.4 mL) and water (1.1 mL) was degassed, refilled with nitrogen, followed by addition of dicyclohexyl(2',4',6'-triisopropylbiphenyl-2-yl)phosphine-(2'-aminobiphenyl-2-yl)(chloro)palladium (1:1) (110 mg, 0.14 mmol). The reaction mixture was degassed again, refilled with nitrogen and was then sealed and heated at 80° C. for 1 h. The reaction mixture was allowed to cool to rt, diluted with ethyl acetate, washed with brine, dried over sodium sulfate, filtered, and concentrated under vacuum to give the crude product, which was used directly in the next step. LCMS calcd for C12H16N5(M+H)+: m/z=230.1. Found: 230.1.
  • 6
  • [ 937046-96-3 ]
  • [ 937046-98-5 ]
Recommend Products
Same Skeleton Products

Technical Information

Historical Records

Related Functional Groups of
[ 937046-98-5 ]

Bromides

Chemical Structure| 143329-58-2

[ 143329-58-2 ]

5-Bromo-[1,2,4]triazolo[1,5-a]pyridine

Similarity: 0.71

Chemical Structure| 1010120-55-4

[ 1010120-55-4 ]

5-Bromo[1,2,4]triazolo[1,5-a]pyridin-2-amine

Similarity: 0.66

Chemical Structure| 1214901-64-0

[ 1214901-64-0 ]

2,5-Dibromo-[1,2,4]triazolo[1,5-a]pyridine

Similarity: 0.65

Chemical Structure| 746668-59-7

[ 746668-59-7 ]

6-Bromo-5-methyl[1,2,4]triazolo[1,5-a]pyridine

Similarity: 0.58

Chemical Structure| 1053655-66-5

[ 1053655-66-5 ]

7-Bromo-[1,2,4]triazolo[1,5-a]pyridine

Similarity: 0.57

Amines

Chemical Structure| 159326-68-8

[ 159326-68-8 ]

Pyrrolo[2,1-f][1,2,4]triazin-4-amine

Similarity: 0.81

Chemical Structure| 1010120-55-4

[ 1010120-55-4 ]

5-Bromo[1,2,4]triazolo[1,5-a]pyridin-2-amine

Similarity: 0.66

Chemical Structure| 882521-63-3

[ 882521-63-3 ]

7-Bromo-[1,2,4]triazolo[1,5-a]pyridin-2-amine

Similarity: 0.53

Chemical Structure| 1124382-72-4

[ 1124382-72-4 ]

2-Amino-8-bromo[1,2,4]triazolo[1,5-a]pyridine

Similarity: 0.53

Chemical Structure| 89088-55-1

[ 89088-55-1 ]

5-Bromo-1-methyl-1H-pyrazol-3-amine

Similarity: 0.52

Related Parent Nucleus of
[ 937046-98-5 ]

Other Aromatic Heterocycles

Chemical Structure| 159326-68-8

[ 159326-68-8 ]

Pyrrolo[2,1-f][1,2,4]triazin-4-amine

Similarity: 0.81

Chemical Structure| 143329-58-2

[ 143329-58-2 ]

5-Bromo-[1,2,4]triazolo[1,5-a]pyridine

Similarity: 0.71

Chemical Structure| 1010120-55-4

[ 1010120-55-4 ]

5-Bromo[1,2,4]triazolo[1,5-a]pyridin-2-amine

Similarity: 0.66

Chemical Structure| 1214901-64-0

[ 1214901-64-0 ]

2,5-Dibromo-[1,2,4]triazolo[1,5-a]pyridine

Similarity: 0.65

Chemical Structure| 746668-59-7

[ 746668-59-7 ]

6-Bromo-5-methyl[1,2,4]triazolo[1,5-a]pyridine

Similarity: 0.58

; ;