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[ CAS No. 444731-72-0 ] {[proInfo.proName]}

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Chemical Structure| 444731-72-0
Chemical Structure| 444731-72-0
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Quality Control of [ 444731-72-0 ]

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Product Details of [ 444731-72-0 ]

CAS No. :444731-72-0 MDL No. :MFCD09258896
Formula : C9H11N3 Boiling Point : -
Linear Structure Formula :- InChI Key :PVNVSSNARYHLRF-UHFFFAOYSA-N
M.W : 161.20 Pubchem ID :11542827
Synonyms :

Calculated chemistry of [ 444731-72-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.22
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.37
TPSA : 43.84 ?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) : -6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.44
Log Po/w (XLOGP3) : 1.29
Log Po/w (WLOGP) : 1.47
Log Po/w (MLOGP) : 1.16
Log Po/w (SILICOS-IT) : 1.15
Consensus Log Po/w : 1.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.21
Solubility : 1.0 mg/ml ; 0.00621 mol/l
Class : Soluble
Log S (Ali) : -1.81
Solubility : 2.49 mg/ml ; 0.0155 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.49
Solubility : 0.522 mg/ml ; 0.00324 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.54

Safety of [ 444731-72-0 ]

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

Application In Synthesis of [ 444731-72-0 ]

* 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 [ 444731-72-0 ]

[ 444731-72-0 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 6494-19-5 ]
  • [ 444731-72-0 ]
YieldReaction ConditionsOperation in experiment
96.7% With ammonium formate;palladium 10% on activated carbon; In methanol; water; at 25 - 30℃; for 6h; Procedure 2: A 2-L 3-necked round bottom flask was fitted with nitrogen inlet and outlet and with mechanical stirring. A moderate nitrogen flow was initiated and the reactor was charged with 10percent Pd/C (50percent water wet, 6.0 g). Stirring was initiated and the reactor was charged with methanol (750 mL) and the product of Intermediate Example 1 (50 g). Ammonium formate (82.54 g) was dissolved in water (120 mL). The water solution of ammonium formate was added to the reaction solution at an addition rate, which kept the reaction temperature at or between 25 and 30° C. The reaction was allowed to proceed at 25° C. After 6 h the reaction was judged to be finished based on HPLC analysis. The mixture was filtered and the catalyst washed with methanol (50 mL). The methanol layers were combined and the solvent removed under reduced pressure. The residue was dissolved in water (200 mL) and was extracted with methylene chloride (3*250 mL). The methylene chloride layers were combined and solvent removed under vacuum to remove approximately half the solvent. Heptane (400 mL) was added and the vacuum distillation continued until approximately 300 mL reaction product slurry remained. The product was isolated by filtration and dried under vacuum at 50° C. for 4 h. to yield 2,3-dimethyl-6-amino-2H-indazole as the free base. (40.76 g, 96.7percent). 1H NMR (300 MHz, DMSO-d6) delta 7.31 (d, J=8.9 Hz, 1H), 6.45 (d, J=8.9 Hz, 1H), 6.38 (s, 1H), 4.95 (s, br, 2H), 3.85 (s, 3H), 2.44 (s, 3H) MS (ES+, m/z) 162 (M+H).
  • 2
  • [ 50-00-0 ]
  • [ 444731-72-0 ]
  • [ 1376676-65-1 ]
YieldReaction ConditionsOperation in experiment
37.1% Sodium methoxide (1.8g, 33.3mmol) in anhydrous methanol (60mL) solution,obtained in Example 1 was added at once 2,3-dimethyl--2H- indazol-6-amine(1.6g, 10mmol), stirring at room temperature was added paraformaldehyde (0.6g,20mmol), the reaction was refluxed for 2h, stirring continued at roomtemperature 2h, temperature was lowered to 0 C, 10 C or less, in themixture was added portionwise NaBH 4 (0.76g, 20mmol) , 40 C reaction 3h, thecrude oil was cooled to room temperature and stirring was continued overnight,concentrated to remove methanol, aqueous layer was extracted with ethylacetate, the organic layer was washed with water, dried over anhydrous sodiumsulfate, filtered, and concentrated to yield. A silica gel column (methylenechloride: methanol = 20: 1) to give a white solid 0.65g, yield 37.1%.
Sodium methoxide (19 gm) was dissolved in methanol (610 ml) and then added 2,3-dimethyl-2H-indazol-6-amine (13 gm). The reaction mixture was stirred for 15 minutes and then added paraformaldehyde (3.9 gm). The contents were heated to 60C and stirred for 10 hours. The reaction mass was then cooled to room temperature and maintained for 4 hours 30 minutes. Sodium borohydride (2.8 gm) was added to the reaction mass slowly at room temperature and then heated to reflux. The reaction mass was maintained for 2 hours at reflux and then cooled to room temperature. The reaction mass was stirred for 14 hours at room temperature and then added sodium hydroxide solution (1M, 100 ml). The pH of the reaction mass was adjusted to 8.0 to 8.5 with hydrochloric acid solution (40 ml) and then added ethyl acetate (400 ml). Then the layers were separated and the aqueous layer was extracted with ethyl acetate. The organic layer was dried with sodium sulfate and treated with carbon. The combined organic layers were washed with sodium chloride solution and dried with sodium sulfate. The organic layer was treated with carbon and filtered through hi-flow bed. The solvent was distilled off under vacuum at below 50C to obtain a residual mass. To the residual mass was added diisopropyl ether (75 ml) and stirred for 1 hour, filtered. The solid obtained was dried to give 10 gm of N,2,3-trimethyl-2H-indazol-6-amine.
10 g Sodium methoxide (19 gm) was dissolved in methanol (610 ml) and then added 2,3-dimethyl-2H-indazol-6-amine (13 gm). The reaction mixture was stirred for 15 minutes and then added paraformaldehyde (3.9 gm). The contents were heated to 60 C. and stirred for 10 hours. The reaction mass was then cooled to room temperature and maintained for 4 hours 30 minutes. Sodium borohydride (2.8 gm) was added to the reaction mass slowly at room temperature and then heated to reflux. The reaction mass was maintained for 2 hours at reflux and then cooled to room temperature. The reaction mass was stirred for 14 hours at room temperature and then added sodium hydroxide solution (1M, 100 ml). The pH of the reaction mass was adjusted to 8.0 to 8.5 with hydrochloric acid solution (40 ml) and then added ethyl acetate (400 ml). Then the layers were separated and the aqueous layer was extracted with ethyl acetate. The organic layer was dried with sodium sulfate and treated with carbon. The combined organic layers were washed with sodium chloride solution and dried with sodium sulfate. The organic layer was treated with carbon and filtered through hi-flow bed. The solvent was distilled off under vacuum at below 50 C. to obtain a residual mass. To the residual mass was added diisopropyl ether (75 ml) and stirred for 1 hour, filtered. The solid obtained was dried to give 10 gm of N,2,3-trimethyl-2H-indazol-6-amine.
  • 3
  • [ 444731-72-0 ]
  • [ 444731-75-3 ]
  • 6
  • [ 444731-72-0 ]
  • [ 6973-09-7 ]
  • [ 530-62-1 ]
  • N-(2,3-dimethyl-2H-indazol-6-yl)-N'-(3-sulfamoyl-4-methylphenyl)urea [ No CAS ]
YieldReaction ConditionsOperation in experiment
49.8% 2- Methyl-5-amino-benzenesulfonamide (1.86g, 10mmol) in drydichloromethane (20 mL) was added CDI (1.62g, 10mmol), under nitrogen at roomtemperature the reaction 3h, Example 1 was slowly added dropwise the obtained2,3-dimethyl--2H- indazol-6-amine (1.61g, 10mmol) in dichloromethane (10 mL)solution was reacted at room temperature 3h. Cooled to 10 ° C, suctionfiltered, washed with dichloromethane (10mL × 2), recrystallized from ethanolto give 1.86 g of an off-white solid, yield 49.8percent.
  • 7
  • [ 67-56-1 ]
  • [ 444731-72-0 ]
  • [ 1376676-65-1 ]
YieldReaction ConditionsOperation in experiment
94% With triphenylphosphine; 2,3-dicyano-5,6-dichloro-p-benzoquinone; In dichloromethane; The compound of formula 7,Triphenylphosphine, methylene chloride and dichlorodicyanobenzoquinone were added to the reaction flask.Methanol was added dropwise to the reaction solution. After the reaction was completed, an aqueous sodium thiosulfate solution was added and the layers were separated. The organic phase was washed with saturated brine.Then, methanol was added and it was reduced to 0 degree. After stirring for 1-2 hours, the solid was precipitated as a compound of Formula 2, with a yield of 94%
  • 8
  • [ 444731-72-0 ]
  • [ 444731-75-3 ]
  • C23H24N8*ClH [ No CAS ]
YieldReaction ConditionsOperation in experiment
41.6% With hydrogenchloride; In isopropyl alcohol; for 4h;Reflux; To a 100 mL round-bottom flask was charged IM2 (1.1 g, 3.8 mmol), SM1 (0.75 g, 3.8 mmol), 1 ml conc HCl and isopropanol (50 mL). The mixture was stirred at reflux for 4 h then cooled to room temperature and the resultant precipitate was collected by filtration and successfully washed with water and ethanol. Recrystallized from EtOH/H2O to yield impurity II (0.65 g, 41.6 %) as a brown solid. 1H NMR (600 MHz, DMSO-d6) (delta, ppm): 10.77 (s, 1H), 7.94(s, 1H), 7.84 - 7.88 (m, 2H), 7.63 (d, J = 8.6Hz, 1H), 7.59 (s, 1H), 7.06 (d, J = 8.7 Hz, 1H), 6.94 - 6.96 (m, 1H), 5.89(s, 1H), 4.08 (s, 3H), 4.02 (s, 3H), 3.58 (s, 3H), 2.65 (s, 3H), 2.58 (s, 3H). 13C NMR (600 MHz,DMSO-d6) (delta, ppm): 162.6, 150.9, 146.2, 143.4, 142.7, 140.5, 137.6, 137.2, 134.2, 123.4, 122.2, 120.5, 119.0, 117.7, 117.6, 114.1, 103.6, 97.9, 40.1, 37.8, 37.1, 9.86, 9.81; HRMS m/z calcd for C23H25N8 [M+H]+ 427.2353, found 427.2348.
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