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[ CAS No. 1048976-83-5 ] {[proInfo.proName]}

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Chemical Structure| 1048976-83-5
Chemical Structure| 1048976-83-5
Structure of 1048976-83-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1048976-83-5 ]

CAS No. :1048976-83-5 MDL No. :MFCD11501654
Formula : C18H26BNO2 Boiling Point : No data available
Linear Structure Formula :C6H5CH2NC5H7BO2C2(CH3)4 InChI Key :SBZWAVVCJBBNSM-UHFFFAOYSA-N
M.W : 299.22 Pubchem ID :49759214
Synonyms :

Calculated chemistry of [ 1048976-83-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.56
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 95.45
TPSA : 21.7 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.99
Log Po/w (WLOGP) : 2.92
Log Po/w (MLOGP) : 2.3
Log Po/w (SILICOS-IT) : 2.39
Consensus Log Po/w : 2.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.58
Solubility : 0.0782 mg/ml ; 0.000261 mol/l
Class : Soluble
Log S (Ali) : -3.11
Solubility : 0.232 mg/ml ; 0.000777 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.87
Solubility : 0.00407 mg/ml ; 0.0000136 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.66

Safety of [ 1048976-83-5 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1048976-83-5 ]

* 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 [ 1048976-83-5 ]

[ 1048976-83-5 ] Synthesis Path-Downstream   1~2

  • 2
  • N-benzyl-4-bromo-1,2,5,6-tetrahydropyridine [ No CAS ]
  • [ 73183-34-3 ]
  • [ 1048976-83-5 ]
YieldReaction ConditionsOperation in experiment
68% With copper(I) oxide; 1,3-bis-(diphenylphosphino)propane; lithium tert-butoxide; In N,N-dimethyl-formamide; at 45 - 55℃;Inert atmosphere; Under nitrogen protection, in the reaction bottle,N-Benzyl-1,2,5,6-tetrahydropyridine-4-bromo (25.2 g, 0.1 mol),Boronic acid pinacol ester (30.5g, 0.12mol),Cuprous oxide (1.43g, 0.01mol),1,3-bis(diphenylphosphino)propane (8.25 g, 0.02 mol),Lithium tert-butoxide (17.6 g, 0.22 mol) was dissolved in N,N-dimethylformamide (130 g), and the reaction was stirred at a temperature of 45 C to 55 C;The reaction mixture was filtered through celite, and the filter cake was rinsed with toluene (50 g).The filtrate was diluted with toluene (50 g) and the filtrate was washed with water (100 g).Layered, GC detected organic layer without N, N-dimethylformamide,The organic layer was washed with saturated brine (100 g) and evaporated to dryness.Add heptane / ethanol = 3:1 beating,After filtration, 20.3 g of an off-white solid N-benzyl-1,2,5,6-tetrahydropyridine-4-boronic acid pinacol ester was obtained, HPLC: 99.6%, yield 68%.
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