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

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Quality Control of [ 76513-69-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 76513-69-4 ]

SDS Specification

Alternatived Products of [ 76513-69-4 ]

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 Å²

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 1~8

1
[ 76513-69-4 ]
[ 271-73-8 ]
[ 1021938-94-2 ]

Yield	Reaction Conditions	Operation 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).

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2010,vol. 20,p. 2912 - 2915
[2]Patent: WO2008/51405,2008,A1 .Location in patent: Page/Page column 74

2
[ 5932-27-4 ]
[ 76513-69-4 ]
[ 869558-94-1 ]

Yield	Reaction Conditions	Operation 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.

Reference： [1]Tetrahedron,2015,vol. 71,p. 7250 - 7259
[2]Patent: WO2005/111001,2005,A1 .Location in patent: Page/Page column 104

3
[ 76513-69-4 ]
[ 89830-98-8 ]
[ 1434588-82-5 ]
[ 1434588-77-8 ]

Yield	Reaction Conditions	Operation in experiment
		J-1 a (4.84 g; 44.8 mmol) in TH F (60 mL) was added dropwise to a suspension of NaH (1 .97 g; 49.2 mmol) in TH F (200 mL) at 0°C under N2. The mixture was stirred at RT for 30 min and SEM-CI (9.9 mL; 55.9 mmol) in THF(20 mL) was added dropwise at 0°C. The mixture was stirred at RT under N2 for 16 h. Water was added and the product was extracted with DCM. The organic layer was dried over MgS04, filtered and concentrated under reduced pressure. The crude was purified by preparative LC (Irregular SiOH 20-45 [Jim , 150g Merck, Mobile phase Gradient from 50percent DCM, 50percent heptane to 100percent DCM). The fractions containing pure compound were combined and the solvent was removed under reduced pressure to give 6.6 g of J-1 b as a yellow oil (62percent).Mixture of 2 regioisomers : 70/30Minoritory regioisomer : 1H NMR (DMSO-de, 400MHz) : 5(ppm) 7.64 (s, 1 H), 6.56 (s, 1 H), 5.34 (s, 1 H), 3.45 (t, J = 8.08 Hz, 2H), 1 .73-1 .78 (m, 1 H), 0.80-0.86 (m, 2H), 0.72-0.74 (m, 2H), 0.52-0.57 (m, 2H), -0.04 (s, 9H).Majoritory regioisomer :1H NMR (DMSO-de, 400MHz) : 5(ppm) 7.56 (s, 1 H), 6.94 (s, 1 H), 5.20 (s, 1 H), 3.43 (t, J = 8.08 Hz, 2H), 1 .73-1 .78 (m, 1 H), 0.80-0.86 (m, 2H), 0.72-0.74 (m, 2H), 0.56-0.62 (m, 2H), -0.04 (s, 9H). BuLi (1.6M in hexane)(1 1 mL; 17.6 mmol) was added to a solution of J-1 b (3.5 g; 14.7 mmol) in THF (60 mL) at -50°C. The mixture was stirred at the sametemperature for 30 min and DMF (1 .7 mL; 22 mmol) was added. The mixture was warmed slowly to RT in 1 h and NH2OH,HCI (970 mg; 29.4 mmol) was added and the mixture was stirred at RT for 16h. Water was added and the product was extracted with DCM (3 times), washed with brine, dried over MgS04 and the solvent was removed under reduced pressure to give 4.1 g (quantitative yield) of the mixture of isomers K-1 as yellow oil.HPLC Rt (min) = 5.30, 5.41 and 5.90 ; MS M+ (H+): 282 (method V2002V2002) K-1 ( 3.1 g; 1 1 mmol) was dissolved in DCM (18 mL) and pyridine (19 mL) at RT. The mixture was cooled to 0°C and TFAA (4.6 mL; 33 mmol) was added. The mixture was stirred at RT for 24h. The solvent was removed under reduced pressure and the residue was dissolved in AcOEt. The organic layer was washed with water and brine, dried over MgS04, filtered and the solvent was removed under reduced pressure. The crude was purified by preparative LC (irregular SiOH 15-40??? 90g merck, mobile phase Heptane/DCM 30/70 to DCM 100percent) to give 2.14 g of intermediate J-1 (73percent) as a mixture of two isomers.HPLC Rt (min) = 6.51 ; MS M+ (H+): 264 (method V2002V2002)

Reference： [1]Patent: WO2013/68438,2013,A1 .Location in patent: Page/Page column 18

4
[ 76513-69-4 ]
[ 89830-98-8 ]
[ 1434588-68-7 ]
[ 1434588-73-4 ]

Yield	Reaction Conditions	Operation in experiment
		J-1 a (4.84 g; 44.8 mmol) in TH F (60 mL) was added dropwise to a suspension of NaH (1 .97 g; 49.2 mmol) in TH F (200 mL) at 0°C under N2. The mixture was stirred at RT for 30 min and SEM-CI (9.9 mL; 55.9 mmol) in THF(20 mL) was added dropwise at 0°C. The mixture was stirred at RT under N2 for 16 h. Water was added and the product was extracted with DCM. The organic layer was dried over MgS04, filtered and concentrated under reduced pressure. The crude was purified by preparative LC (Irregular SiOH 20-45 [Jim , 150g Merck, Mobile phase Gradient from 50percent DCM, 50percent heptane to 100percent DCM). The fractions containing pure compound were combined and the solvent was removed under reduced pressure to give 6.6 g of J-1 b as a yellow oil (62percent).Mixture of 2 regioisomers : 70/30Minoritory regioisomer : 1H NMR (DMSO-de, 400MHz) : 5(ppm) 7.64 (s, 1 H), 6.56 (s, 1 H), 5.34 (s, 1 H), 3.45 (t, J = 8.08 Hz, 2H), 1 .73-1 .78 (m, 1 H), 0.80-0.86 (m, 2H), 0.72-0.74 (m, 2H), 0.52-0.57 (m, 2H), -0.04 (s, 9H).Majoritory regioisomer :1H NMR (DMSO-de, 400MHz) : 5(ppm) 7.56 (s, 1 H), 6.94 (s, 1 H), 5.20 (s, 1 H), 3.43 (t, J = 8.08 Hz, 2H), 1 .73-1 .78 (m, 1 H), 0.80-0.86 (m, 2H), 0.72-0.74 (m, 2H), 0.56-0.62 (m, 2H), -0.04 (s, 9H).

Reference： [1]Patent: WO2013/68438,2013,A1 .Location in patent: Page/Page column 16

5
[ 76513-69-4 ]
[ 35344-95-7 ]
[ 869558-91-8 ]

Yield	Reaction Conditions	Operation in experiment
57%	With sodium hydride; In N,N-dimethyl-formamide; at 0 - 20℃; for 1h;	To a stirring solution of ?H-<strong>[35344-95-7]pyrazole-4-carbaldehyde</strong> SM1 (500 mg, 5.2mmol) in DMF (lOmL) was added NaH (248mg, 6.2mmol), followed by SEMC1 (1.03g,6.2mmol) at 0 °C and stirred at room temperature for ?H. The reaction mixture was diluted with water and extracted with EA. Combined organic extracts were dried over anhydrous Na2SO4 and concentrated under reduced pressure to obtain crude product, which was purified by silica gel column chromatography to afford compound 1 (800mg,57percent). TLC:20percent EtOAc/Hexane (Rf: 0.5). LC-MS: m/z = 227[(M+1)].

Reference： [1]Patent: WO2016/44777,2016,A1 .Location in patent: Page/Page column 65

6
[ 6494-19-5 ]
[ 76513-69-4 ]
[ 1214900-04-5 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2016,vol. 26,p. 5562 - 5567

7
[ 76513-69-4 ]
[ 271-73-8 ]
2-((2-(trimethylsilyl)ethoxy)methyl)-2H-pyrazolo[3,4-b]pyridine [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2017,vol. 82,p. 12300 - 12306

8
[ 76513-69-4 ]
[ 17288-32-3 ]
C₁₆H₂₄N₂O₃Si [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		To a mixture of ethyl 1 H-pyrrolo[3 ,2- bjpyridine-2-carboxylate (3.95 g, 20.8mmol, 1 eq) in 40 mL of DMF was added NaH (1.3 g, 31.2 mmol, 60percent purity, 1.5 eq) at 0°C and the mixture was stirred at 15°C for 0.5 hour. SEM20 Cl (5.2 g, 31.2 mmol, 1.5 eq) was added and the mixture was stirred at 15 °C for 0.5 hour underN2 atmosphere. To the reaction mixture was added in 150 mL of icy saturated NH4C1 dropwise to quench NaH, then the mixture was extracted with twice 100 mL portions of ethyl acetate. The combined organic layers were washed with 100 mL of brine, dried over Na2SO4, filtered and concentrated under reduced pressure to afford compound 85 (12.9 g, cmde) as a brown oil.
12.9 g		To a mixture of compound 77 (3.95 g, 20.8 mmol, 1.0 eq) in 40mL of DMF was added NaH (1.25 g, 31.2 mmol, 60percent purity, 1.5 eq) at 0°C and then the mixturewas stirred at 15°C for 0.5 hour. SEM-Cl (5.2 g, 31.2 mmol, 1.5 eq) was added and the mixture was stirred at 15°C for 0.5 hour under N2 atmosphere. The reaction was monitored by TLC and allowed to run until complete. The reaction mixture was added dropwise to 150 mL of icy saturated aqueous NH4C1 to quench any remaining NaH, then the mixture was extracted twicewith 100 mL of ethyl acetate. The combined organic layers were washed with 100 mL of brine, dried over Na2504, filtered and concentrated under reduced pressure to give 12.9 g of compound 78as a brown oil.

Reference： [1]Patent: WO2018/119395,2018,A1 .Location in patent: Page/Page column 134; 135
[2]Patent: WO2018/195075,2018,A1 .Location in patent: Page/Page column 55; 100; 101

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Isomers

Technical Information

• Hiyama Cross-Coupling Reaction • Tamao-Kumada Oxidation

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P404	Store in a closed container.
P405	Store locked up.
P406	Store in corrosive resistant/ container with a resistant inner liner.
P407	Maintain air gap between stacks/pallets.
P410	Protect from sunlight.
P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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

Quality Control of [ 76513-69-4 ]

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[ 76513-69-4 ] Synthesis Path-Downstream 1~8

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