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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
Structure of 1873-88-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1873-88-7 ]

CAS No. :1873-88-7 MDL No. :MFCD00048000
Formula : C7H22O2Si3 Boiling Point : No data available
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   1~4

  • 1
  • [ 75-54-7 ]
  • [ 75-77-4 ]
  • [ 1873-88-7 ]
  • [ 16066-09-4 ]
  • [ 2370-88-9 ]
  • [ 17478-13-6 ]
  • [ 6166-86-5 ]
  • [ 17998-54-8 ]
  • 2
  • [ 75-54-7 ]
  • [ 75-77-4 ]
  • [ 1873-88-7 ]
  • [ 16066-09-4 ]
  • [ 2370-88-9 ]
  • [ 6166-86-5 ]
  • 3
  • [ 75-54-7 ]
  • [ 110-54-3 ]
  • [ 107-46-0 ]
  • ice [ No CAS ]
  • [ 1873-88-7 ]
  • [ 16066-09-4 ]
  • [ 17478-13-6 ]
  • [ 17998-54-8 ]
  • 4
  • [ 106-86-5 ]
  • [ 1873-88-7 ]
  • 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.

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