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[ CAS No. 201940-08-1 ] {[proInfo.proName]}

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Chemical Structure| 201940-08-1
Chemical Structure| 201940-08-1
Structure of 201940-08-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 201940-08-1 ]

CAS No. :201940-08-1 MDL No. :MFCD09953049
Formula : C13H16BrNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :GOKHEUCWNVPUSC-UHFFFAOYSA-N
M.W : 298.18 Pubchem ID :16102683
Synonyms :

Calculated chemistry of [ 201940-08-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.46
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 74.52
TPSA : 29.54 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.29
Log Po/w (XLOGP3) : 2.87
Log Po/w (WLOGP) : 3.02
Log Po/w (MLOGP) : 2.92
Log Po/w (SILICOS-IT) : 2.85
Consensus Log Po/w : 2.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.56
Solubility : 0.0821 mg/ml ; 0.000275 mol/l
Class : Soluble
Log S (Ali) : -3.15
Solubility : 0.211 mg/ml ; 0.000708 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.03
Solubility : 0.0281 mg/ml ; 0.0000942 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.15

Safety of [ 201940-08-1 ]

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

Application In Synthesis of [ 201940-08-1 ]

* 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 [ 201940-08-1 ]

[ 201940-08-1 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 201940-08-1 ]
  • [ 454482-11-2 ]
  • C19H26N2O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
76% With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; caesium carbonate; In 1,4-dioxane; at 95℃;Inert atmosphere; Synthesis of AM362-A. To a degassed mixture of tert-butyl 5-bromoisoindoline-2- carboxylate (1 g, 3.3 mmol), <strong>[454482-11-2]1-methyl-1,2,3,6-tetrahydropyridine-4-boronic acid pinacol ester</strong> (1.12 g, 5.031 mmol ) and Cs2CO3 (3.2 g, 9.9 mmol ) in 1,4-dioxane (10 mL) was added Pd(dppf)Cl2 under N2 atmosphere and the mixture was heated at 95° C overnight. The reaction mixture was diluted with DCM (25 mL) and the catalyst was removed by filtration through the celite. The filtrate was concentrated in vacuo and the residue was purified by column chromatography on silica gel (PE:EtOAc = 80:20~60:40) to give AM362-A (0.8 g, 76percent) as a brown gum.
  • 2
  • [ 201940-08-1 ]
  • [ 126937-43-7 ]
  • O1-benzyl 02-methyl 4-(2-tert-butoxycarbonylisoindolin-5-yl)piperazine-1,2-dicarboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
420 mg With (2-dicyclohexylphosphino-2’,4’,6’-triisopropyl-1,1 ‘-biphenyl)[2-(2’-amino-1,1‘-biphenyl)]palladium(II) methanesulfonate; caesium carbonate; In 1,4-dioxane; at 100℃; for 12.0h;Inert atmosphere; To a solution of ferf-butyl 5-bromoisoindoline-2-carboxylate (compound 15a, 1.12 g, 3.75 mmol) in l,4-dioxane (10 mL) was added Ol-benzyl 02-methyl piperazine- l,2-dicarboxylate (CAS: 126937-43-7, Vendor: BePharm, 950 mg, 3.41 mmol), CS2CO3 (1.67 g, 5.12 mmol) and XPhos Pd G3 (289 mg, 0.34 mmol). The mixture was stirred at 100 C under N2 for 12 hrs. After being cooled down, the mixture was filtered and concentrated. The residue was diluted with EtOAc (10 mL) and washed with water (3 mL) and brine (3 mL), dried over anhydrous Na2S04, concentrated to give a cmde product which was purified by flash column (PE/EtOAc = 3/1) to give compound 15b (420 mg) as a yellow oil. MS: calc’d 496 (MH+), measured 496 (MH+).
  • 3
  • [ 201940-08-1 ]
  • [ 126937-43-7 ]
  • tert-butyl 5-[4-benzyloxycarbonyl-3-(hydroxymethyl)piperazin-1-yl]isoindoline-2-carboxylate [ No CAS ]
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