[ CAS No. 32005-36-0 ] {[proInfo.proName]}

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2D 3D

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Quality Control of [ 32005-36-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 32005-36-0 ]

SDS Specification

Alternatived Products of [ 32005-36-0 ]

Product Citations

Palladium-catalyzed dearomative 1, 4-hydroamination

Gilbert, Robert ; Davis, Christopher W ; Bingham, Tanner W , et al. Tetrahedron,2024,134135. DOI: 10.1016/j.tet.2024.134135

Abstract: A dearomative 1,4-hydroamination of nonactivated arenes has been developed, using a key arene-arenophile photocycloaddition strategy to disrupt aromaticity. Palladium catalysis with K-Selectride? as a hydride source uniquely enables selective reactivity and provides access to a range of substituted 1,4-cyclohexadienes from aromatic starting materials. We demonstrate a few synthetic applications of this scalable procedure by preparing highly-functionalized small molecules in three to four steps from naphthalene.

Keywords: Dearomatization ; Hydroamination ; Arenophiles ; Palladium ; Catalysis

Purchased from AmBeed: 32005-36-0 ; 657408-07-6 ; 787618-22-8 ; 213697-53-1 ; 12150-46-8

Product Details of [ 32005-36-0 ]

CAS No. :	32005-36-0	MDL No. :	MFCD00051942
Formula :	C₃₄H₂₈O₂Pd	Boiling Point :	-
Linear Structure Formula :	Pd·2C₆H₅CHCHC(O)CHCHC₆H₅	InChI Key :	-
M.W :	575.00	Pubchem ID :	-
Synonyms :

Calculated chemistry of [ 32005-36-0 ] Expand+

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.0
Num. rotatable bonds :	8
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	151.92
TPSA :	34.14 ?2

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	8.23
Log Po/w (WLOGP) :	7.53
Log Po/w (MLOGP) :	5.82
Log Po/w (SILICOS-IT) :	4.51
Consensus Log Po/w :	5.22

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-8.54
Solubility :	0.00000165 mg/ml ; 0.0000000029 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.81
Solubility :	0.000000894 mg/ml ; 0.0000000016 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.05
Solubility :	0.00514 mg/ml ; 0.00000893 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.68

Safety of [ 32005-36-0 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P272-P280-P302+P352-P333+P313-P363-P403-P501	UN#:	N/A
Hazard Statements:	H317	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 32005-36-0 ]

* 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 [ 32005-36-0 ]

[ 32005-36-0 ] Synthesis Path-Downstream 1~12

1
[ 52333-42-3 ]
[ 4542-61-4 ]
[ 144-55-8 ]
[ 32005-36-0 ]
[ 397325-35-8 ]

Yield	Reaction Conditions	Operation in experiment
60%	With caesium carbonate; triphenylphosphine; In 1,4-dioxane;	Example 105 Under nitrogen atmosphere, to a mixture of <strong>[52333-42-3]7-bromopyrido[2,3-b]pyrazine</strong> (300 mg), methyl boronate (100 mg) and cesium carbonate (930 mg) were added dioxane (7.0 ml), bis(dibenzilidenacetone)-palladium (80.0 mg) and triphenylphosphine (87.0 mg), and the mixture was stirred at 100 C. for 2.5 hours. To the reaction solution was added a saturated aqueous sodium hydrogen carbonate solution, and the mixture was extracted three times with ethyl acetate. The extracts were combined, washed with a saturated brine, dried over magnesium sulfate, and filtered. The solvent was evaporated under reduced pressure, and the residue was purified by silica gel column (hexane/ethyl acetate=3/1?1/1?0/1?ethyl acetate/ethanol=10/1) to give 7-methyl-pyrido[2,3-b]pyrazine (125 mg, 60%). 1H NMR (CDCl3, 400 MHz) delta 9.06 (d, 1H, J=2.3 Hz), 9.02 (d, 1H, J=1.7 Hz), 8.91 (d, 1H, J=1.7 Hz), 8.24 (d, 1H, J=2.3 Hz), 2.65 (s, 3H).

Reference： [1]Patent: US2003/181496,2003,A1

2
[ 97239-80-0 ]
[ 696-63-9 ]
[ 32005-36-0 ]
[ 1154043-13-6 ]

Reference： [1]Journal of the American Chemical Society,2009,vol. 131,p. 7858 - 7868

3
[ 97239-80-0 ]
[ 32005-36-0 ]
[Pd(1,1'-bis(diisopropylphosphino)ferrocene)]2(μ2,η2-dibenzylideneacetone) [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2009,vol. 131,p. 7858 - 7868

4
[ 591-50-4 ]
[ 117408-98-7 ]
[ 32005-36-0 ]
C₁₈H₂₁IN₂OPd [ No CAS ]