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[ CAS No. 2975-46-4 ] {[proInfo.proName]}

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Chemical Structure| 2975-46-4
Chemical Structure| 2975-46-4
Structure of 2975-46-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2975-46-4 ]

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Product Details of [ 2975-46-4 ]

CAS No. :2975-46-4 MDL No. :MFCD01103709
Formula : C6H10OSi Boiling Point : No data available
Linear Structure Formula :(CH3)3SiCCCHO InChI Key :LJRWLSKYGWLYIM-UHFFFAOYSA-N
M.W : 126.23 Pubchem ID :2760865
Synonyms :

Calculated chemistry of [ 2975-46-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 37.19
TPSA : 17.07 ?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) : -5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.95
Log Po/w (XLOGP3) : 2.15
Log Po/w (WLOGP) : 1.15
Log Po/w (MLOGP) : 1.28
Log Po/w (SILICOS-IT) : -0.1
Consensus Log Po/w : 1.29

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.98
Solubility : 1.33 mg/ml ; 0.0105 mol/l
Class : Very soluble
Log S (Ali) : -2.14
Solubility : 0.913 mg/ml ; 0.00723 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.14
Solubility : 9.23 mg/ml ; 0.0731 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.36

Safety of [ 2975-46-4 ]

Signal Word:Danger Class:3
Precautionary Statements:P261-P305+P351+P338 UN#:1993
Hazard Statements:H225-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 2975-46-4 ]

* 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 [ 2975-46-4 ]

[ 2975-46-4 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 2975-46-4 ]
  • [ 5683-31-8 ]
YieldReaction ConditionsOperation in experiment
69% With Iron(III) nitrate nonahydrate; oxygen; sodium 2,2,2-trifluoroacetate; In ethyl acetate; at 25℃; under 760.051 Torr; for 16h; General procedure: In a test tube, trans-2-decenal (167 mg, 1.0 mmol) was added to a suspension of Fe(NO3)3·9H2O(4.1 mg, 0.010 mmol) and CF3COONa (28 mg, 0.20 mmol) in EtOAc (0.50 mL). O2 balloon (1atm) was attached at top of the test tube, and inner atmosphere was replaced by O2. After stirring16 h at 25 C, EtOAc (3 mL) and 1M HCl aq. (1 mL) were added and resulting biphasic mixture wasstirred for 1 min. Organic phase was separated, and water phase was extracted by EtOAc (3 mL X2). To the collected organic phase was then added measured amount of biphenyl (as an internalstandard for NMR analysis). The conversion of substrate and the yield of products weredetermined by NMR analysis (400 MHz, CDCl3, 25 C). Products were identified by comparison tothe NMR signals of authentic samples. The same reaction was performed twice for each reaction.
  • 2
  • [ 10102-94-0 ]
  • [ 1066-54-2 ]
  • [ 2975-46-4 ]
  • 3,3'-(3-(trimethylsilyl)prop-2-yn-1,1-diyl)bis(5-bromo-1-methyl-1H-indole) [ No CAS ]
YieldReaction ConditionsOperation in experiment
84% General procedure: To the ice-cold solution of aldehyde in THF was added, the solution of alkylmagnesium halide or alkyllithium in THF (1.3 eq., at 0 C). The reaction was stirred at 0 C for 1 h, diluted with saturated aq. NH4Cl (10 mL) and ethyl acetate (10 mL). Aqueous layer was extracted with ethyl acetate (2×10 mL). The combined organic layers were washed with brine (10 mL), and dried over Na2SO4. Evaporation of the solvent and purification of the crude mixture by column chromatography (9:1, hexane: EtOAc) gave the corresponding bisindolylmethane derivatives (BIM) up to 92% yields along with the by-product aldehyde.
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