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[ CAS No. 1873-88-7 ] {[proInfo.proName]}

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Chemical Structure| 1873-88-7
Chemical Structure| 1873-88-7
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Product Details of [ 1873-88-7 ]

CAS No. :1873-88-7 MDL No. :MFCD00048000
Formula : C7H22O2Si3 Boiling Point : -
Linear Structure Formula :(CH3)3SiOSiH(CH3)OSi(CH3)3 InChI Key :SWGZAKPJNWCPRY-UHFFFAOYSA-N
M.W : 222.50 Pubchem ID :6327366
Synonyms :

Calculated chemistry of [ 1873-88-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 61.87
TPSA : 18.46 ?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) : -5.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.57
Log Po/w (XLOGP3) : 3.45
Log Po/w (WLOGP) : 2.54
Log Po/w (MLOGP) : 0.96
Log Po/w (SILICOS-IT) : -2.54
Consensus Log Po/w : 1.6

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.13
Solubility : 0.165 mg/ml ; 0.000743 mol/l
Class : Soluble
Log S (Ali) : -3.52
Solubility : 0.0674 mg/ml ; 0.000303 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.39
Solubility : 0.904 mg/ml ; 0.00406 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.28

Safety of [ 1873-88-7 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P302+P352-P305+P351+P338 UN#:1993
Hazard Statements:H225-H315-H319-H335 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 1873-88-7 ]

* 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 [ 1873-88-7 ]

[ 1873-88-7 ] Synthesis Path-Downstream   1~10

  • 1
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  • [ 2370-88-9 ]
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  • [ 17998-54-8 ]
  • 2
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  • 3
  • [ 75-54-7 ]
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  • ice [ No CAS ]
  • [ 1873-88-7 ]
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  • 4
  • [ 106-86-5 ]
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  • 3-(2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl)-1,1,1,3,5,5,5-heptamethyltrisiloxane [ No CAS ]
YieldReaction ConditionsOperation in experiment
96% With dihydrogen hexachloroplatinate; at 75 - 85℃; for 2h; Into a 500 mL round bottom flask equipped with a temperature controller, heating mantel, and condenser 3-ethenyl-7-oxabicyclo[4.I.Ojheptane (57.8 grams, 0.47 mole) was added. The solution was stirred with a magnetic stirrer and heated to 75C. Chloroplatinic acid (20 ppm) was added followed by the slow addition of 1,1,1,3,5,5,5- heptmethyltrisiloxane (100 g, 0.45 mol) via an addition fbnnel. The exotherm was not allowed to go above 85C. After the addition the reaction was held at 75C for 2 hours.resulting product was distilled through a 6 inch Vigreux column under a 0.9 torr vacuum. The product, 3-[bis-(trimethylsiloxy)methylsi lanyl-ethyl}-7- oxabicyclo[4.l.0]heptane, evolved between 110 and 120 C. The pure product (151.1 grams, 96% yield) was a clear colorless fluid.
96% With dihydrogen hexachloroplatinate; at 75 - 85℃; Into a 500 mL round bottom flask equipped with a temperature controller, heating mantel, and condenser 3- ethenyl-7-oxabicyclo [ 4.1.0 ] heptane (57.8 grams, 0.47 mole) was added. The solution was stirred with a magnetic stirrer and heated to 75C. Chloroplatinic acid (20 ppm) was added followed by the slow addition of 1,1,1,3,5,5,5- heptmethyltrisiloxane (100 g, 0.45 mole) via an addition funnel. The exotherm was not allowed to go above 85C. After the addition the reaction was held at 75C for 2 hours. The resulting product was distilled through a 6 inch Vigreux column under a 0.9 torr vacuum. The product, 3- [bis- ( trimethylsiloxy) methylsilanyl-ethyl ] -7- oxabicyclo [ 4.1.0 ] eptane, evolved between 110 and 120 C . The pure product (151.1 grams, 96% yield) was a clear colorless fluid .
96% With dihydrogen hexachloroplatinate; at 75 - 85℃; for 2h; Temperature controller, 500 ml round bottom flask 3-ethenyl-7-oxabicyclo[4.1.0]heptane(57.8 g, 0.47 mole) with a heating mantle and condenser were added. The solution is stirred with a magnetic stirrer, it was heated to 75 . It is added chloroplatinic acid (20 ppm), 1,1,1,3,5,5,5-heptamethyltrisiloxane(100 grams, 0.45 moles) after the was added slowly by addition funnel. Exotherm was not exceed 85 C.. After the addition, the reaction was carried out for 2 hours at 75 C.. Resulting product was distilled through a Vigreux column 15.24 cm (6 inches) under a vacuum of 0.9 Torr. Is the product 3-[bis(trimethylsiloxy)methylsilanylethyl]-7-oxabicyclo[4.1.0]heptane was released between 110 ~ 120 . Pure product (151.1 g, 96% yield) was a clear, colorless liquid.
94% C13H28N2OPtSi2; In xylene; at 70℃; for 4h;Product distribution / selectivity; Preparation of Preparation of silane compound by hydrosilylation of (CH 3 ) 3 Si-O-Si(CH 3 )(H)-OSi(CH 3 ) 3 and 3-vinyl-7-oxabicyclo[4.1.0]heptane (/) ) A catalyst described in Table 1 (15 ppm (6.4×10-7 mol) of platinum included in the catalyst) was dissolved in xylene and added to a 25 mL 2-necked round-bottom flask equipped with a nitrogen gas inlet tube and a cooling tube. After adding (CH3)3Si-O-Si(CH3)(H)-OSi(CH3)3 (5.38 g, 24.2 mmol) and dodecane (0.38 g, 2.2 mmol) as internal standard, the mixture was heated to 70 oC while stirring. Then, 3-vinyl-7-oxabicyclo[4.1.0]heptane ( , 3.00 g, 24.2 mmol) was added thereto dropwisely at a rate of 1 mL/min using a syringe. Thereafter, the progress of reaction was monitored by gas chromatography.The hydrosilylation reaction of Preparation Example 7 was performed according to Scheme 10. Reaction condition and yield of the produced silane compound are given in Table 8.[Scheme 10]Used catalyst amount (ppm) Reaction condition Remaining 3-vinyl-7-oxabicyclo[4.1.0]heptane (%) Yield (%) Temp. (oC) Time (hr) Comp. Ex. 1 15 70 4 - 92 Ex. 1 15 4 - 94 3-vinyl-7-oxabicyclo[4.1.0]heptane (/) ) A catalyst described in Table 1 (15 ppm (6.4×10-7 mol) of platinum included in the catalyst) was dissolved in xylene and added to a 25 mL 2-necked round-bottom flask equipped with a nitrogen gas inlet tube and a cooling tube. After adding (CH3)3Si-O-Si(CH3)(H)-OSi(CH3)3 (5.38 g, 24.2 mmol) and dodecane (0.38 g, 2.2 mmol) as internal standard, the mixture was heated to 70 oC while stirring. Then, 3-vinyl-7-oxabicyclo[4.1.0]heptane ( , 3.00 g, 24.2 mmol) was added thereto dropwisely at a rate of 1 mL/min using a syringe. Thereafter, the progress of reaction was monitored by gas chromatography.The hydrosilylation reaction of Preparation Example 7 was performed according to Scheme 10. Reaction condition and yield of the produced silane compound are given in Table 8.[Scheme 10]Used catalyst amount (ppm) Reaction condition Remaining 3-vinyl-7-oxabicyclo[4.1.0]heptane (%) Yield (%) Temp. (oC) Time (hr) Comp. Ex. 1 15 70 4 - 92 Ex. 1 15 4 - 94
C13H28N2OPtSi2; In dodecane; xylene; at 70℃; for 4h;Inert atmosphere;Product distribution / selectivity; A catalyst described in Table 1 (15 ppm (6.4×10-7 mol) of platinum included in the catalyst) was dissolved in xylene and added to a 25 mL 2-necked round-bottom flask equipped with a nitrogen gas inlet tube and a cooling tube. After adding (CH3)3Si-O-Si(CH3)(H)-OSi(CH3)3 (5.38 g, 24.2 mmol) and dodecane (0.38 g, 2.2 mmol) as internal standard, the mixture was heated to 70 C. while stirring. Then, 3-vinyl-7-oxabicyclo[4.1.0]heptane 3.00 g, 24.2 mmol) was added thereto dropwisely at a rate of 1 mL/min using a syringe. Thereafter, the progress of reaction was monitored by gas chromatography.The hydrosilylation reaction of Preparation Example 7 was performed according to Scheme 10. Reaction condition and yield of the produced silane compound are given in Table 8.

YieldReaction ConditionsOperation in experiment
hexahydro-2H-oxepin-2-one; Karstedt platinum catalyst; at 70℃;Conversion of starting material; 21.48 g (173 mmol) of VCMX and the organic compound (see table 1 below) are charged to a 100 ml reactor. [0095] The reaction mixture is heated to 70 C. with stirring. 5.5 mul (10 ppm) of a solution of Karstedt catalyst containing 10% of platinum are added to the reactor and 35 g (157.3 mmol) of heptamethyl-hydrotrisiloxane are subsequently run in dropwise onto the VCMX. [0096] At the end of the addition, the degree of conversion of the SiH units is measured.
  • 6
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  • [ 16066-09-4 ]
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  • 7
  • [ 106-86-5 ]
  • [ 1873-88-7 ]
  • poly(1,2-epoxy-4-vinylcyclohexane-co-heptamethylhydrotrisiloxane) [ No CAS ]
YieldReaction ConditionsOperation in experiment
C19H35N2OPtSi2; In toluene; at 70℃; for 10h; 21.48 g (173 mmol) of 4-vinylcyclohexene oxide (VCMX) are placed in a 100 ml reactor. The reaction mixture is heated to 70 C. with agitation. 20 mul (10 ppm) of a solution of the catalytic metal complex (XXI) at 2.68% for platinum in toluene are added to the reactor and 35 g (157.3 mmol) of heptamethylhydrotrisiloxane are then poured dropwise, over 3 hours, onto the VCMX. [0247] After reaction for 5 hours, the degree of transformation of the SiH units is 99.5%, and 0.5% of the epoxide functions have disappeared. After reaction for 7 hours, the degree of transformation of the SiH units is 99.8%, and 1% of the epoxide functions have disappeared. The viscosity of the reaction crude at 25 C. is measured: v=6 mPa/s.
Karstedt platinum catalyst; In toluene; at 70℃; for 10h; 21.48 g (173 mmol) of 4-vinylcyclohexene oxide (VCMX) are placed in a 100 ml reactor. The reaction mixture is heated at 70 C. with agitation. 5.5 mul (10 ppm) of a solution of Karstedt catalyst at 10% for platinum are added to the reactor and 35 g (157.3 mmol) of heptamethylhydrosiloxane are then poured dropwise, over 3 hours, onto the VCMX. [0250] After reaction for 5 hours, the degree of transformation of the SiH units is 99%, but 12% of the epoxide functions have disappeared. After reaction for 7 hours, the degree of transformation of the SiH units is 99.3%, and 23% of the epoxide functions have disappeared. The viscosity of the reaction crude at 25 C. is measured: v=38 mPa/s. [0251] The viscosity value for the oil of example 3 is 6 times higher than that of example 2, which means that some of the epoxide functions present in the medium have polymerized during the hydrosilylation reaction in the presence of the Karstedt catalyst.
  • 9
  • [ 1721-26-2 ]
  • [ 1873-88-7 ]
  • C16H31NO4Si3 [ No CAS ]
  • 10
  • [ 106-86-5 ]
  • [ 1873-88-7 ]
  • (2-methylacryloylamino)acetic acid 2-hydroxy-5-[2-(bis(trimethylsiloxy)(methyl)silanyl)ethyl]cyclohexyl ester [ No CAS ]
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