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[ CAS No. 95464-05-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 95464-05-4
Chemical Structure| 95464-05-4
Structure of 95464-05-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 95464-05-4 ]

CAS No. :95464-05-4 MDL No. :MFCD00792899
Formula : C35H30Cl4FeP2Pd Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 816.64 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 95464-05-4 ]

Physicochemical Properties

Num. heavy atoms : 43
Num. arom. heavy atoms : 24
Fraction Csp3 : 0.09
Num. rotatable bonds : 4
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 188.31
TPSA : 27.18 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 11.02
Log Po/w (WLOGP) : 10.62
Log Po/w (MLOGP) : 8.44
Log Po/w (SILICOS-IT) : 5.28
Consensus Log Po/w : 7.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -11.99
Solubility : 0.0000000008 mg/ml ; 0.0 mol/l
Class : Insoluble
Log S (Ali) : -11.56
Solubility : 0.0000000023 mg/ml ; 0.0 mol/l
Class : Insoluble
Log S (SILICOS-IT) : -12.36
Solubility : 0.0000000004 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 6.93

Safety of [ 95464-05-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 95464-05-4 ]

* 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 [ 95464-05-4 ]

[ 95464-05-4 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 95464-05-4 ]
  • [ 133472-27-2 ]
  • [ 77317-55-6 ]
  • C16H16FNO2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
100% In tetrahydrofuran; for 1.08333h; To a solution of 4-fluorobenzyl zinc chloride (0.5M solution in THF, 27.ImL, 13.55mmol) was added PdCl2(dppf)CH2Cl2 (221mg, 0.27mmoL) and the solution was stirred for 5 minutes. To the solution was added <strong>[77317-55-6]5-iodoanthranilic acid methyl ester</strong> (1.5g, 5.4mmol) and the solution was heated to 70 0C for 1 hour. Allowed to cool, quenched with saturated NH4CI, followed by saturated aqueous Na2EDTA, the solution was extracted with CH2CI2, dried (MgSO4), filtered, and concentrated to yield compound 102 A (1.4g, 100%)
  • 2
  • [ 762262-09-9 ]
  • [ 95464-05-4 ]
  • 5-bromo-2,3-dihydro-1H-inden-4-amine [ No CAS ]
  • 5-(2-methoxypyridin-4-yl)-2,3-dihydro-1H-inden-4-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
27.4 g A solution of <strong>[762262-09-9](2-methoxypyridin-4-yl)boronic acid</strong> (25.11 g, 164.15 mmol, 1.2 eq), -bromo-2,3-dihydro-1H-inden-4-amine ( g, 136.80 mmol, 1 eq, HC1 salt) and K2C03 (6o.o g, 437.74 mmol, 3.2 eq) in dioxane (500 mL) and H20 (ioo mL) was degassed with nitrogen for 15 minutes before Pd(dppf)C12.CH2C12 (6 g, 7.35 mmol, 0.053 eq) was added. The reaction mixture was heated to 80 °C for 12 hours under N2. The mixturewas poured into water (soo mL) and extracted with EtOAc (2 x 500 mL). Thecombined organic phases were washed with brine (2 x 700 mL), dried over anhydrous Na2SO4, filtered and concentrated in vacuo. The residue was purified by flash silica gel column chromatography (Si02, EtOAc: PE = 0:1 to 1:10) to give the title compound (27.4 g, 79 percent yield, 95 percent purity on LCMS) as a white solid.1H NMR (CDC13): 6 8.22 (d, 1 H), 7.03-7.00 (m, 1 H), 6.99 (d, 1 H), 6.87 (s, 1 H), 6.77 (d,1 H), 3.99 (s, 3 H), 3.77 (br 5, 2 H), 2.97 (t, 2 H), 2.77 (t, 2 H) and 2.21-2.13 (m, 2 H). LCMS: m/z 241.2 (M+H) (ESI.
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