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CAS No. : | 1374639-75-4 | MDL No. : | MFCD28167746 |
Formula : | C27H36N8O5 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | N/A |
M.W : | 552.63 g/mol | Pubchem ID : | 57334219 |
Synonyms : |
1. LEE011 succinate |
Num. heavy atoms : | 40 |
Num. arom. heavy atoms : | 15 |
Fraction Csp3 : | 0.48 |
Num. rotatable bonds : | 9 |
Num. H-bond acceptors : | 9.0 |
Num. H-bond donors : | 4.0 |
Molar Refractivity : | 157.38 |
TPSA : | 165.81 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -10.29 cm/s |
Log Po/w (iLOGP) : | 3.63 |
Log Po/w (XLOGP3) : | -0.87 |
Log Po/w (WLOGP) : | 1.97 |
Log Po/w (MLOGP) : | 1.06 |
Log Po/w (SILICOS-IT) : | 1.09 |
Consensus Log Po/w : | 1.38 |
Lipinski : | 2.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 1.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.11 |
Log S (ESOL) : | -2.4 |
Solubility : | 2.19 mg/ml ; 0.00397 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.13 |
Solubility : | 4.09 mg/ml ; 0.00741 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -5.51 |
Solubility : | 0.00169 mg/ml ; 0.00000306 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 4.07 |
Signal Word: | Danger | Class: | 6.1 |
Precautionary Statements: | P273-P301+P310-P305+P351+P338-P314 | UN#: | 2811 |
Hazard Statements: | H301-H315-H319-H372-H400 | Packing Group: | Ⅲ |
GHS Pictogram: |
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* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 7 steps 1.1: N-ethyl-N,N-diisopropylamine / ethyl acetate / 7 h / 18 - 40 °C / Inert atmosphere 2.1: tetrabutyl ammonium fluoride / bis-triphenylphosphine-palladium(II) chloride / water; tetrahydrofuran / 2 h / 25 - 67 °C / Inert atmosphere 3.1: tetrabutyl ammonium fluoride / tetrahydrofuran / 1.67 h / 25 - 60 °C / Inert atmosphere 4.1: sodium cyanide / N,N-dimethyl-formamide; tetrahydrofuran / 4.25 h / 17 - 23 °C / Inert atmosphere 5.1: caesium carbonate / palladium diacetate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl / 4-methyl-2-pentanone / 3.25 h / 37 - 103 °C / Inert atmosphere 6.1: hydrogenchloride; water / toluene / 1.08 h / 9 - 28 °C / Inert atmosphere 6.2: Si-thiol functionalized silica gel / 6 h / 30 - 53 °C / pH 2.9 - 3.5 7.1: isopropyl alcohol / 27 - 83 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
94.9% | In isopropyl alcohol; at 27 - 83℃;Inert atmosphere; | A nitrogen-flushed, 1 L, 4-neck, round bottom flask is charged with 11.16 g (0.0945 mol, 1.05 eq.) of succinic acid (A5), and 245 g (312 mL) of 2-propanol. The suspension is stirred and warmed to 65±3 C. to obtain a clear solution. The solution is filtered while warmed through glass-fiber filter paper. The filtrate is held at 30±3 C. for addition to A4. A nitrogen-flushed 2 L, 4-neck, round bottom flask is charged with 39.11 g (0.09 mol, 1.0 eq) of 7-cyclopentyl-N,N-dimethyl-2-(5-(piperazin-1-yl)pyridin-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide (A4) and 1115 g (1420 mL) of 2-propanol. The resulting suspension is stirred and heated to 80±3 C. to obtain a hazy yellow solution. The solution is cooled to 70±3 C. and filtered through a 25 g pad of Celite. The warm, filtered A4 solution is transferred to a nitrogen-flushed, 3 L, Argonaut reactor system and re-heated to 80±3 C. The succinic acid/2-propanol solution is added over 1 h maintaining 80±3 C. throughout the addition. The batch is seeded after 80% of the succinic acid solution has been added. The sample is stirred at 80±3 C. for 1 h after the addition is completed and cooled to 20±3 C. over 1 h, held 30 minutes and the solids are filtered. The filter cake is washed with 78 g (100 mL) of 2-propanol. The solids are dried at 60 C. for at least 16 h or until the LOD is 1% to afford 47.16 g (94.9%, corrected) of Compound A6 as a yellow, crystalline solid, mp 202-203 C. |
78.7% | In water; acetone; at 0 - 50℃;Flow reactor; Inert atmosphere; | In a glove box under inert atmosphere (nitrogen), a solution of succinic acid (0.8 g) in water (9.6 mL) was prepared at 50 C (solution A). Ribociclib base (2.8 g) was charged in a 100 mL reactor. Solution A was added to Ribociclib base. The mixture was further diluted with water (10 mL), then succinic acid (0.72 g) was added to the mixture affording complete dissolution. Water was then distilled under vacuum to a residual volume of 10 mL at 50 C. Acetone (56 mL) was added at 50 C and precipitation was observed after addition of about 30 mL of acetone. The suspension was then cooled down to 0 C in 1 h and kept under stirring at 0 C for 30 min. The solid was isolated by filtration and washed with acetone (10 mL). Ribociclib succinate was dried under vacuum at 50 C for 18 h (2.8 g, 78.7% yield, 99.04%) purity). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1.1: caesium carbonate / palladium diacetate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl / 4-methyl-2-pentanone / 3.25 h / 37 - 103 °C / Inert atmosphere 2.1: hydrogenchloride; water / toluene / 1.08 h / 9 - 28 °C / Inert atmosphere 2.2: Si-thiol functionalized silica gel / 6 h / 30 - 53 °C / pH 2.9 - 3.5 3.1: isopropyl alcohol / 27 - 83 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1.1: hydrogen / palladium 10% on activated carbon / water; methanol / 0.25 h / 19 - 54 °C / 1551.49 - 2327.23 Torr / Inert atmosphere 2.1: caesium carbonate / palladium diacetate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl / 4-methyl-2-pentanone / 3.25 h / 37 - 103 °C / Inert atmosphere 3.1: hydrogenchloride; water / toluene / 1.08 h / 9 - 28 °C / Inert atmosphere 3.2: Si-thiol functionalized silica gel / 6 h / 30 - 53 °C / pH 2.9 - 3.5 4.1: isopropyl alcohol / 27 - 83 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1.1: tetrabutyl ammonium fluoride / bis-triphenylphosphine-palladium(II) chloride / water; tetrahydrofuran / 2 h / 25 - 67 °C / Inert atmosphere 2.1: tetrabutyl ammonium fluoride / tetrahydrofuran / 1.67 h / 25 - 60 °C / Inert atmosphere 3.1: sodium cyanide / N,N-dimethyl-formamide; tetrahydrofuran / 4.25 h / 17 - 23 °C / Inert atmosphere 4.1: caesium carbonate / palladium diacetate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl / 4-methyl-2-pentanone / 3.25 h / 37 - 103 °C / Inert atmosphere 5.1: hydrogenchloride; water / toluene / 1.08 h / 9 - 28 °C / Inert atmosphere 5.2: Si-thiol functionalized silica gel / 6 h / 30 - 53 °C / pH 2.9 - 3.5 6.1: isopropyl alcohol / 27 - 83 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1.1: tetrabutyl ammonium fluoride / tetrahydrofuran / 1.67 h / 25 - 60 °C / Inert atmosphere 2.1: sodium cyanide / N,N-dimethyl-formamide; tetrahydrofuran / 4.25 h / 17 - 23 °C / Inert atmosphere 3.1: caesium carbonate / palladium diacetate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl / 4-methyl-2-pentanone / 3.25 h / 37 - 103 °C / Inert atmosphere 4.1: hydrogenchloride; water / toluene / 1.08 h / 9 - 28 °C / Inert atmosphere 4.2: Si-thiol functionalized silica gel / 6 h / 30 - 53 °C / pH 2.9 - 3.5 5.1: isopropyl alcohol / 27 - 83 °C / Inert atmosphere |