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[ CAS No. 1280210-80-1 ]

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Chemical Structure| 1280210-80-1
Chemical Structure| 1280210-80-1
Structure of 1280210-80-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1280210-80-1 ]

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Alternatived Products of [ 1280210-80-1 ]

Product Details of [ 1280210-80-1 ]

CAS No. :1280210-80-1 MDL No. :MFCD28144046
Formula : C12H15N3O5S2 Boiling Point : -
Linear Structure Formula :- InChI Key :N/A
M.W :345.39 g/mol Pubchem ID :-
Synonyms :

1. MK-3102 interMediate3

Calculated chemistry of of [ 1280210-80-1 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 7.0
Num. H-bond donors : 2.0
Molar Refractivity : 83.29
TPSA : 135.12 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -10.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.28
Log Po/w (XLOGP3) : -2.73
Log Po/w (WLOGP) : 1.7
Log Po/w (MLOGP) : 0.85
Log Po/w (SILICOS-IT) : -0.5
Consensus Log Po/w : 0.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.5
Solubility : 109.0 mg/ml ; 0.317 mol/l
Class : Very soluble
Log S (Ali) : 0.44
Solubility : 961.0 mg/ml ; 2.78 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.33
Solubility : 16.3 mg/ml ; 0.0471 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.0

Safety of [ 1280210-80-1 ]

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

Application In Synthesis of [ 1280210-80-1 ]

* 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 [ 1280210-80-1 ]

[ 1280210-80-1 ] Synthesis Path-Downstream   1~32

  • 1
  • [ 1226781-82-3 ]
  • [ 98-11-3 ]
  • [ 1280210-80-1 ]
YieldReaction ConditionsOperation in experiment
92.3% In ethyl acetate; at 5 - 25℃; for 18h;Large scale; The benzene sulfonic acid 3.3Kg added ethyl acetate 14L clear,Circulating frozen brine bath to 5 ~ 15 ;2-Methanesulfonyl 5-tert-butoxycarbonyl- (2-hydro, 4-hydro, 6-hydro) -pyrrolo [3,4- c] pyrazole2.85Kg added ethyl acetate 14L in a clear,At 5 ~ 15 C was added dropwise to a solution of ethyl benzenesulfonate,Stir for 30 minutes,Go ice-cold bath,Stir at 25 ± 5 C for 16 hours,Centrifuge,Stir the solid with 17 L of ethyl acetate for 1.5 hours;Centrifuge,The solid was rinsed with 4 L of ethyl acetate,Wet products at -0.08MPa ~ -0.1MPa,40 C for 8 hours under vacuum to give a pale yellow solid Compound II 3.16Kg,Yield 92.3%.HPLC: 96.75%
In Isopropyl acetate; at 20 - 40℃; for 18h; Step D: 2-(Methylsulfonyl )-2.4,5 ,6-tetrahydropyrrolo 3 A-c] pyrazole benzenesulfomc acidsaltTo the product from Step C (87 g, 303 mmol) in isopropyl acetate (1 L) was added benzensulfonic acid (71.8 g, 454 mmol) and the mixture warmed to 40 C and stirred for 2 h. The mixture was cooled to ambient temperature and stirred for 16 h to give an off-white slurry. The solid was filtered, washed with isopropyl acetate, and suction dried to afford the title compound as a white solid. LC/MS: 188.1 (M+l).
In Isopropyl acetate; at 20 - 40℃; for 18h; To the product from Step C (87 g, 303 mmol) in isopropyl acetate (1 L) was added benzensulfonic acid (71.8 g, 454 mmol) and the mixture warmed to 40 C and stirred for 2 h. The mixture was cooled to ambient temperature and stirred for 16 h to give an off-white slurry. The solid was filtered, washed with isopropyl acetate, and suction dried to afford the title compound as a white solid. LC MS: 188.1 (M+l).
In Isopropyl acetate; at 20 - 40℃; for 18h; Step D: 2-(Methylsi^fonvn-2,4 ,6-tetrahydropYrrolo 3,4-c1pyrazole benzenesulfonic acid saltTo the product from Step C (87 g, 303 mmol) in isopropyl acetate (1 L) was added benzensulfonic acid (71.8 g, 454 mmol) and the mixture warmed to 40 C and stirred for 2 h. The mixture was cooled to ambient temperature and stirred for 16 h to give an off white slurry. The solid was filtered, washed with isopropyl acetate, and suction dried to afford the title compound as a white solid. LC/MS: 188.1 (M+l).
In Isopropyl acetate; at 0 - 20℃;Large scale; Step F: 2-(methylsulfonyl)-2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-5-ium benzenesulfonate To a solution of tert-butyl 2-(methylsulfonyl)-2,6-dihydropyrrolo[3,4-c]pyrazole-5(4H)-carboxylate (32.1 kg, 111 mol) in iso-propylacetate (289 kg) was added benzenesulfonic acid (35.35 kg, 223 mol). The reaction was stirred for 3 days at room temperature and then cooled to 0-10 C. and stirred an additional 1 h. The resulting slurry was filtered and the cake washed with iso-propylacetate. The solids were dried overnight under vacuum at room temperature to give 2-(methylsulfonyl)-2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-5-ium benzenesulfonate.

  • 3
  • [ 1280210-80-1 ]
  • (2R,3S,5R)-2-(2,5-difiuorophenyl)-5-[2-(methylsulfonyl)-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl]-1-(1,3-oxazol-4-ylmethyl)piperidin-3-amine tris(trifluoroacetic acid salt) [ No CAS ]
  • 4
  • [ 1280210-80-1 ]
  • [ 1280210-99-2 ]
  • 5
  • [ 1280210-80-1 ]
  • [ 1280208-74-3 ]
  • 6
  • [ 1280210-80-1 ]
  • [ 1280211-00-8 ]
  • 7
  • [ 1280210-80-1 ]
  • [ 1280208-75-4 ]
  • 8
  • [ 1280210-80-1 ]
  • (2R,3S,5R)-2-(2,5-difiuorophenyl)-5-[2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl]-1-[(2R)-2-fluoropropyl]piperidin-3-amine tris(trifluoroacetic acid salt) [ No CAS ]
  • (2R,3S,5R)-2-(2,5-difiuorophenyl)-1-[(2R)-2-fluoropropyl]-5-[2-(methylsulfonyl)-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl]piperidin-3-amine tris(trifluoroacetic acid salt) [ No CAS ]
  • 9
  • [ 1280210-80-1 ]
  • tert-butyl {(2R,3S,5R)-2-(2,5-difiuorophenyl)-1-[(2R)-2-fluoropropyl]-5-[2-(methylsulfonyl)-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl]piperidin-3-yl}carbamate bis(trifluoroacetic acid salt) [ No CAS ]
  • 10
  • [ 1280210-80-1 ]
  • (2R,3S,5R)-2-(2,5-difiuorophenyl)-1-(2,2-difluoropropyl)-5-(2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl)piperidin-3-amine tris(trifluoroacetic acid salt) [ No CAS ]
  • (2R,3S,5R)-2-(2,5-difiuorophenyl)-1-(2,2-difluoropropyl)-5-[2-(methylsulfonyl)-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl]piperidin-3-amine tris(trifluoroacetic acid salt) [ No CAS ]
  • 11
  • [ 1280210-80-1 ]
  • [ 1280211-05-3 ]
  • 12
  • [ 1280210-80-1 ]
  • [ 1280211-06-4 ]
  • 13
  • [ 1280210-80-1 ]
  • 2-{(2R,3S,5R)-3-amino-2-(2,5-difiuorophenyl)-5-[2-(methylsulfonyl)-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl]piperidin-1-yl}acetamide tris(trifluoroacetic acid salt) [ No CAS ]
  • 14
  • [ 1280210-80-1 ]
  • [ 1280211-09-7 ]
  • 15
  • [ 1280210-80-1 ]
  • {(2R,3S,5R)-3-amino-2-(2,5-difiuorophenyl)-5-[2-(methylsulfonyl)-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl]piperidin-1-yl}acetic acid tris(trifluoroacetic acid salt) [ No CAS ]
  • 16
  • [ 1280210-80-1 ]
  • [ 1280211-10-0 ]
  • 17
  • [ 1280210-80-1 ]
  • 2-{(2R,3S,5R)-3-amino-2-(2,5-difiuorophenyl)-5-[2-(methylsulfonyl)-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl]piperidin-1-yl}-1-[(3R)-3-fluoropyrrolidin-1-yl]ethanone tris(trifluoroacetic acid salt) [ No CAS ]
  • 18
  • [ 1280210-80-1 ]
  • tert-butyl {(2R,3S,5R)-2-(2,5-difiuorophenyl)-1-{2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl}-5-[2-(methylsulfonyl)-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl]piperidin-3-yl}carbamate bis(trifluoroacetic acid salt) [ No CAS ]
  • 19
  • [ 1280210-80-1 ]
  • 2-[(2R,3S,5R)-3-amino-2-(2,5-difiuorophenyl)-5-(2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl)piperidin-1-yl]-1-[(3R)-3-fluoropyrrolidin-1-yl]ethanone tris(trifluoroacetic acid salt) [ No CAS ]
  • 20
  • [ 1280210-80-1 ]
  • (2R,3S,5R)-2-(2,5-difiuorophenyl)-1-{2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl}-5-[2-(methylsulfonyl)-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl]piperidin-3-amine tris(trifluoroacetic acid salt) [ No CAS ]
  • 21
  • [ 1280210-80-1 ]
  • (2R,3S,5R)-2-(2,5-difiuorophenyl)-5-(2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl)-1-{2-[(3R)-3-fluoropyrrolidine-1-yl]ethyl}piperidin-3-amine tris(trifluoroacetic acid salt) [ No CAS ]
  • 22
  • [ 1280210-80-1 ]
  • (2R,3S,5R)-2-(2,5-difiuorophenyl)-5-(2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl)-1-[2,2,2-trifluoro(2H2)ethyl]piperidin-3-amine tris(trifluoroacetic acid salt) [ No CAS ]
  • 23
  • [ 1280210-80-1 ]
  • [ 1280211-13-3 ]
  • 24
  • [ 1280210-80-1 ]
  • 1-{5-[(3R,5S,6R)-5-amino-6-(2,5-difiuorophenyl)piperidin-3-yl]-5,6-dihydropyrrolo[3,4-c]pyrazol-2(4H)-yl}-2-methylpropan-2-ol tris(trifluoroacetic acid salt) [ No CAS ]
  • 25
  • [ 1280210-80-1 ]
  • [ 1280211-14-4 ]
  • 26
  • [ 1280210-80-1 ]
  • [ 1280211-15-5 ]
  • 27
  • [ 1280210-80-1 ]
  • [ 1280211-16-6 ]
  • 28
  • [ 1280210-80-1 ]
  • 1-{5-[(3R,5S,6R)-5-amino-6-(2,5-difiuorophenyl)piperidin-3-yl]-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl}-2-methylpropan-2-ol tris(trifluoroacetic acid salt) [ No CAS ]
  • 29
  • [ 1280210-80-1 ]
  • [ 1280211-17-7 ]
  • 30
  • [ 1280210-80-1 ]
  • (2R,3S,5R)-2-(2,5-difiuorophenyl)-5-[2-(2-fluoro-2-methylpropyl)-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl]piperidin-3-amine tris(trifluoroacetic acid salt) [ No CAS ]
  • 31
  • [ 1280210-80-1 ]
  • [ 1280210-89-0 ]
  • [ 1280210-88-9 ]
  • 32
  • [ 1280210-80-1 ]
  • (2R,3S,5R)-2-(2,5-difiuorophenyl)-5-[2-(methylsulfonyl)-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl]piperidin-3-amine tris(trifluoroacetic acid salt) [ No CAS ]
Historical Records

Related Functional Groups of
[ 1280210-80-1 ]

Sulfamides

Chemical Structure| 1226781-80-1

[ 1226781-80-1 ]

2-(Methylsulfonyl)-2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole

Similarity: 0.82

Related Parent Nucleus of
[ 1280210-80-1 ]

Other Aromatic Heterocycles

Chemical Structure| 1226781-80-1

[ 1226781-80-1 ]

2-(Methylsulfonyl)-2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole

Similarity: 0.82