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[ CAS No. 76513-69-4 ] {[proInfo.proName]}

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Chemical Structure| 76513-69-4
Chemical Structure| 76513-69-4
Structure of 76513-69-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 76513-69-4 ]

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Product Details of [ 76513-69-4 ]

CAS No. :76513-69-4 MDL No. :MFCD00009919
Formula : C6H15ClOSi Boiling Point : No data available
Linear Structure Formula :ClCH2OCH2CH2Si(CH3)3 InChI Key :BPXKZEMBEZGUAH-UHFFFAOYSA-N
M.W : 166.72 Pubchem ID :2724271
Synonyms :

Calculated chemistry of [ 76513-69-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.71
TPSA : 9.23 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.63
Log Po/w (XLOGP3) : 2.96
Log Po/w (WLOGP) : 2.54
Log Po/w (MLOGP) : 1.89
Log Po/w (SILICOS-IT) : 0.69
Consensus Log Po/w : 2.14

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.47
Solubility : 0.559 mg/ml ; 0.00335 mol/l
Class : Soluble
Log S (Ali) : -2.82
Solubility : 0.254 mg/ml ; 0.00153 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.71
Solubility : 0.326 mg/ml ; 0.00195 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.96

Safety of [ 76513-69-4 ]

Signal Word:Danger Class:8,3
Precautionary Statements:P210-P233-P240-P241-P242-P243-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P363-P370+P378-P403+P235-P405-P501 UN#:2920
Hazard Statements:H226-H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 76513-69-4 ]

* 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 [ 76513-69-4 ]

[ 76513-69-4 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 76513-69-4 ]
  • [ 271-73-8 ]
  • [ 1021938-94-2 ]
YieldReaction ConditionsOperation in experiment
l-(2-TrimethylsilanylethoxymethylV4,5,6,7-tetrahvdro-lH-pyrazolor3,4-b1pyridine To a solution of lH-<strong>[271-73-8]pyrazolo[3,4-b]pyridine</strong> (380 mg, 3.2 mmol) in DMF (5 mL) was added NaH (60percent dispersion in mineral oil, 153 mg, 3.8 mmol). After stirring for 20 min, the mixture was heated with a heat gun and then allowed to cool to rt. SEM-Cl (647 muL, 3.8 mmol) was added dropwise and stirring continued for 2 h. The resulting mixture was partitioned between water and ethyl acetate. The organic layer was separated and concentrated, and the residue was purified by flash column chromatography (silica gel, eluting with 0-50percent ethyl acetate in hexanes) to provide l-(2-trimethylsilanylethoxymethyl)-lH-<strong>[271-73-8]pyrazolo[3,4-b]pyridine</strong>, which was dissolved in ethanol (30 mL) and flushed with a nitrogen stream. Palladium on charcoal (5percent wet on carbon, -50 mg) was added and the mixture was placed under hydrogen (50 psi) for 2 days. The reaction mixture was filtered, and the filtrate was concentrated to provide the title compound: 1H NMR (500 MHz, CDCl3) delta 7.13 (s, IH), 5.24 (s, 2H), 3.68 (br, IH), 3.54 (t, J = 8.2 Hz, 2H), 3.28 (m, 2H), 2.51 (t, J = 6.1, 2H), 1.81 (m, 2H), 0.89 (t, J = 8.2 Hz, 2H), -0.01 (s, 9H).
  • 2
  • [ 5932-27-4 ]
  • [ 76513-69-4 ]
  • [ 869558-94-1 ]
YieldReaction ConditionsOperation in experiment
63% To a suspension of sodium hydride (60percent in oil,0.45 g, 11.3 mmol, 1.6 equiv) in dry THF (16 mL) was added a solution of <strong>[5932-27-4]ethyl 1H-pyrazole-3-carboxylate</strong> (1.00 g, 7.14 mmol,1.0 equiv) in dry THF (16 mL). The resulting dark brown solution was stirred at rt for 3 h. A solution of SEM-Cl (1.52 mL, 8.56 mmol,1.2 equiv) in dry THF (6 mL) was then added dropwise at 0°C. The solution was then allowed to warm up to rt and stirred overnight. Water was added to the reaction mixture, the aqueous phase was extracted 4 times with EtOAc. The combined organic layers were dried over anhydrous Na2SO4, filtered and concentrated in vacuo togive a dark red oil. Purication by ash column chromatography (Et2O/CH2Cl2 0:100 to 5:95) led to the desired product ethyl 1-[(2-(trimethylsilyl)ethoxy)methyl]-1H-pyrazole-3-carboxylate asa light orange oil (1.22 g, 4.50 mmol, 63percent yield).
1 - ( [2-(trimethylsilyl)ethoxy]methyl) - lH-pyrazole-3 -carbaldehyde was prepared as follows: 3-Methyl pyrazole (50 g, 0.61 mol) was placed in a 5 L round-bottom flask equipped with mechanical stirrer. 3 L of water was added and heated to 80 C. KMn04 (211.90 g, 1.34 mol) was added portion wise and refluxed for 4.5 h. After stirring at rt overnight, solid was filtered and washed with water. The water was removed in vacuo and 100 mL of water was kept in the flask which was acidified with 1 N HCl to pH 4. It was extracted with EtOAc (2x 1L), washed with brine (2x150 mL), dried over MgS04, filtered and removed in vacuo to yield 1H-pyrazole-3-carboxylic acid (38 g, 56percent) as a white solid. 38 g (0.34 mol) of IH-pyrazole-3-carboxylic acid was refluxed in anhydrous ethanol (1 L) and conc. sulfuric acid (60 mL) for 20 h under nitrogen. Ethanol was removed and crude was basified to pH 8. Precipitated solid was filtered. The filtrate was extracted with THF/CHC13 (2: 3, 3x 1 L), dried over MgS04, filtered and removed in vacuo to yield ethyl 1H-pyrazole-3- carboxylate (39 g, 82percent) as a white solid. To a suspension of <strong>[5932-27-4]ethyl 1H-pyrazole-3-carboxylate</strong> (4.42 g, 31.57 mmol) in 1,4-dioxane (140 mL) under N2 atmosphere at 0 C was added NaH (0.91 g, 37.88 mmol) and stirred for 15 min. Neat SEM-Cl (5.79 g, 34.73 mmol) was added drop wise to reaction mixture and stirred overnight at rt. It was quenched with water (30 mL) and excess 1,4-dioxane was removed in vacuo. The residue was extracted with EtOAc (2x250 mL), washed with water (1x50 mL), dried over MgS04, filtered and removed in vacuo to give crude ethyl 1 - [2- (trimethylsilyl)ethoxy]methyl}-1H pyrazole-3-carboxylate (8.84 g) as a yellow oil. The crude material was used in next step without purification. To a suspension of LiAlH4 in THF (100 mL) at 0 C under N2 atmosphere was added a solution of ethyl 1- f [2-(trimethylsilyl)ethoxy]methyl}-1H pyrazole-3-carboxylate (8.88 g, 32.88 mmol) slowly. After addition was completed the cooling bath was removed and reaction mixture was stirred overnight. It was quenched with water (10 mL) carefully at 0 C. THF was removed and residue was diluted with DCM (250 mL) and organic layer was separated, dried over MgS04 and removed in vacuo. The crude material was plugged thru a pad of silica gel with EtOAc/hexanes (from 10percent to 100percent) to yield (1-[2- (trimethylsilyl)ethoxy]methyl) -lH-pyrazol-3-yl)methanol (5.80 g, 77percent) as an yellow oil. 53.75 g (0.24 mol) of (1- f [2-(trirnethylsilyl)ethoxy]methyl}-1H pyrazol-3-yl)methanol was dissolved in THF and 122.97 g (1.41 mol) of Mn02 was added. The resulting mixture was refluxed for 60 h. Solid material was filtered through a pad of celite and washed with hot THF. The filtrate was removed in vacuo to give crude product. The crude was plugged thru a pad of silica gel and eluted with EtOAc/hexanes (from 20percent to 50percent) to yield 1-[2- (trimethylsilyl)ethoxy]methyl}-1H pyrazole-3-carbaldehyde (50.88 g, 86.5percent) as a red oil.
  • 3
  • [ 6494-19-5 ]
  • [ 76513-69-4 ]
  • [ 1214900-04-5 ]
  • 4
  • [ 76513-69-4 ]
  • [ 271-73-8 ]
  • 2-((2-(trimethylsilyl)ethoxy)methyl)-2H-pyrazolo[3,4-b]pyridine [ No CAS ]
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