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[ CAS No. 2095704-43-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2095704-43-9
Chemical Structure| 2095704-43-9
Structure of 2095704-43-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2095704-43-9 ]

CAS No. :2095704-43-9 MDL No. :MFCD31728203
Formula : C19H15ClN4O Boiling Point : -
Linear Structure Formula :- InChI Key :YQVUADHJKWJHAF-UHFFFAOYSA-N
M.W : 350.80 Pubchem ID :129052025
Synonyms :
SEL-201;SEL201-88

Calculated chemistry of [ 2095704-43-9 ]

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 21
Fraction Csp3 : 0.05
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 100.95
TPSA : 76.7 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.17
Log Po/w (XLOGP3) : 2.97
Log Po/w (WLOGP) : 3.68
Log Po/w (MLOGP) : 3.56
Log Po/w (SILICOS-IT) : 3.86
Consensus Log Po/w : 3.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.31
Solubility : 0.0172 mg/ml ; 0.000049 mol/l
Class : Moderately soluble
Log S (Ali) : -4.24
Solubility : 0.02 mg/ml ; 0.000057 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.28
Solubility : 0.0000186 mg/ml ; 0.000000053 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.66

Safety of [ 2095704-43-9 ]

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 [ 2095704-43-9 ]

* 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 [ 2095704-43-9 ]

[ 2095704-43-9 ] Synthesis Path-Downstream   1~4

YieldReaction ConditionsOperation in experiment
With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; caesium carbonate In 1,4-dioxane; water at 125℃; Inert atmosphere; Microwave irradiation; 2N 5-(3-amino-1H-indazol-6-yl)-1-(2-fluorobenzyl)pyridin-2(1H)-one General procedure: A 1 -[(2-fluorophenyl)methyl]-5-(tetramethyl- 1 ,3,2-dioxaborolan-2-yl)- 1 ,2- dihydropyridin-2-one (Method 2AD) (0.4 g, 1.2 mmol), 6-bromo-lH-indazol-3- amine (0.25 g, 1.2 mmol), caesium carbonate (0.9 g, 3 mmol) in mixture dioxane/water (2: 1) were flushed with argon for 10 minutes and [ 1 , Γ- bis(diphenyiphosphino)ferrocene]paliadium(II) chloride, comple with dichloromethane (0.06 g) was added. The reaction mixture was heated at 125°C under microwave irradiation until the reaction was completed. After cooled to ambient temperature reaction mixture was filtered through Celite, washed with ethyl acetate and solvents were evaporated under reduced pressure. Crude product was purified by flash chromatography (dichloromethane/methanol 95 :5) to give 5-(3- amino-lH-indazol-6-yl)-l-(2-fluorobenzyl)pyridin-2(lH)-one (0.19 g); yield 48%. LC-MS (m/z) 335.1 (M+l). NMR (400 MHz, DMSO) δ 1 1.46 (s, 1H), 8.23 (d, J = 2.5 Hz, 1H), 7.92 (dd, J = 9.5, 2.7 Hz, 1H), 7.73 (d, J = 8.4 Hz, 1H), 7.41 - 7.31 (m, 2H), 7.25 (d, J = 10.7 Hz, 1H), 7.20 - 7.16 (m, 2H), 7.1 1 (dd, J = 8.4, 1.3 Hz, 1H), 6.54 (d, J = 9.5 Hz, 1H), 5.38 (s, 2H), 5.26 (s, 2H).
  • 2
  • [ 13466-38-1 ]
  • [ 2095704-43-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.33 h / 0 °C 1.2: 0 - 20 °C 2.1: bis(pinacol)diborane; potassium acetate; XPhos; dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2 / 1,4-dioxane / 100 °C / Inert atmosphere; Sealed tube 2.2: 0.5 h / 125 °C / Microwave irradiation
  • 3
  • [ 404827-77-6 ]
  • [ 1386788-82-4 ]
  • [ 2095704-43-9 ]
YieldReaction ConditionsOperation in experiment
Stage #1: 5-bromo-1-[(3-chlorophenyl)methyl]-1,2-dihydropyridin-2(1H)-one With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium acetate; bis(pinacol)diborane; XPhos In 1,4-dioxane at 100℃; Inert atmosphere; Sealed tube; Stage #2: ethyl 3-(3-(cyclopropanecarboxamido)-1H-indazol-6-yl)benzoate With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; caesium carbonate In 1,4-dioxane; water at 125℃; for 0.5h; Microwave irradiation; 4.2.1. General Procedure A for the synthesis of compounds 2-17, 20,22-28 and 35-37. Suzuki coupling General procedure: To a solution of corresponding boronic ester/acid (2.0 eq.) in amixture of 1,4-dioxane/water (2/1) and caesium carbonate (2.5 eq.)in a microwave vial was added suitable halide (1.0 eq.) and [1,1'-bis(diphenylphosphino)ferrocene] palladium(II) chloride complexwith dichloromethane (0.03 eq.). The reaction mixture was heated at 125 °C for 30 min under microwave irradiation. The reactionmixture was filtered through Celite, washed with EtOAc andconcentrated in vacuo. The crude product was purified by flash chromatography (dichloromethane/methanol 95/5) to affordproper product.
  • 4
  • [ 766-80-3 ]
  • [ 2095704-43-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.33 h / 0 °C 1.2: 0 - 20 °C 2.1: bis(pinacol)diborane; potassium acetate; XPhos; dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2 / 1,4-dioxane / 100 °C / Inert atmosphere; Sealed tube 2.2: 0.5 h / 125 °C / Microwave irradiation
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