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Chemistry
Organic Building Blocks
Silicon Compounds
1,2-Bis(dimethylsilyl)benzene
Chemistry
Organic Building Blocks
Organometallic Reagents
Silicon Compounds
Organosilicon Benzene Compounds

[ CAS No. 17985-72-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 17985-72-7
Chemical Structure| 17985-72-7
Structure of 17985-72-7 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 17985-72-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 17985-72-7 ]

SDS Specification
Alternatived Products of [ 17985-72-7 ]

Product Details of [ 17985-72-7 ]

CAS No. :17985-72-7 MDL No. :MFCD00142462
Formula : C10H18Si2 Boiling Point : -
Linear Structure Formula :- InChI Key :MUUXBTFQEXVEEI-UHFFFAOYSA-N
M.W : 194.42 Pubchem ID :6364986
Synonyms :

Calculated chemistry of [ 17985-72-7 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 2
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 63.46
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.48 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.03
Log Po/w (XLOGP3) : 4.23
Log Po/w (WLOGP) : 1.07
Log Po/w (MLOGP) : 3.56
Log Po/w (SILICOS-IT) : 0.67
Consensus Log Po/w : 2.51

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.95
Solubility : 0.0219 mg/ml ; 0.000113 mol/l
Class : Soluble
Log S (Ali) : -3.94
Solubility : 0.0223 mg/ml ; 0.000115 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.16
Solubility : 0.0135 mg/ml ; 0.0000697 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.17

Safety of [ 17985-72-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H227-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 17985-72-7 ]

* 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.

  • Upstream synthesis route of [ 17985-72-7 ]
  • Downstream synthetic route of [ 17985-72-7 ]

[ 17985-72-7 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 18469-37-9 ]
  • [ 17985-72-7 ]
  • [ 6274-57-3 ]
Reference： [1] Patent: US2016/23196, 2016, A1,
  • 2
  • [ 21928-11-0 ]
  • [ 17985-72-7 ]
  • [ 6274-57-3 ]
Reference： [1] Patent: US2016/23196, 2016, A1,
  • 3
  • [ 1066-35-9 ]
  • [ 583-53-9 ]
  • [ 17985-72-7 ]
YieldReaction ConditionsOperation in experiment
95% at 20℃; for 4 h; General procedure: Into a dried two-necked flask (50 mL) equipped with a condenser were placed a stirrer bar, Mg powder (99.9percent, 24 mmol), LiCl (24mmol), DMI (20 mL), and chlorodimethylsilane (48 mmol). After stirring the mixture at rt for 15 min, 1,2-dibromoarene (3 mmol) was added and the mixture was stirred for 4 h. The mixture was quenched with sat. NaHCO3 and the resulting precipitates were filtered off. The filtrate was extracted with hexane (3 ×) and the combined organic extract was washed with brine, dried (anhyd Na2SO4), and concentrated by a rotary evaporator. The crude product was purified by column chromatography (silica gel, hexane or hexane/CH2Cl2).
60%
Stage #1: With magnesium In tetrahydrofuranInert atmosphere; Schlenk technique
Stage #2: for 3 h; Reflux; Inert atmosphere; Schlenk technique		 A solution of 1,2-dibromobenzene (16.5 g, 70 mmol) in 70 ml of THF was added slowly to a stirred mixture of magnesium powder (3.7 g, 147 mmol) and chlorodimethylsilane (14.0 g, 147 mmol) in 15 ml of THF. The mixture was refluxed for 3 h. After cooling, the solution was decanted from solid magnesium salts and the solvent was removed under vacuum. The residual oil was extracted and washed with a large amount of n-hexane. After removal of the solvent, the residue was purified by distillation under reduced pressure to afford 1,2-bis(dimethylsilyl)benzene (1) in 60percent yield. Compound 1 (20 mmol) was mixed with 40 ml of dry carbon tetrachloride and 0.2 g of palladium dichloride in a 100 ml two necked flask equipped with a reflux condenser. The mixture was refluxed for 3 h and excess carbon tetrachloride and chloroform were removed by evacuation. the residual oil was distilled at 85 °C (1 mbar) to obtain compound 2 in 90percent yield.
Reference： [1] Synthesis (Germany), 2017, vol. 49, # 11, p. 2495 - 2500
[2] Tetrahedron Letters, 2000, vol. 41, # 34, p. 6611 - 6614
[3] Tetrahedron, 1993, vol. 49, # 43, p. 9855 - 9866
[4] Journal of Organometallic Chemistry, 2018, vol. 854, p. 76 - 86
[5] Tetrahedron, 1991, vol. 47, # 47, p. 9807 - 9822
  • 4
  • [ 1066-35-9 ]
  • [ 583-55-1 ]
  • [ 17985-72-7 ]
Reference： [1] Journal of Organometallic Chemistry, 1973, vol. 63, p. 107 - 117

Tags: 17985-72-7 synthesis path| 17985-72-7 SDS| 17985-72-7 COA| 17985-72-7 purity| 17985-72-7 application| 17985-72-7 NMR| 17985-72-7 COA| 17985-72-7 structure

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