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Product Details of [ 2768-02-7 ]

CAS No. :2768-02-7 MDL No. :MFCD00008605
Formula : C5H12O3Si Boiling Point : -
Linear Structure Formula :(CH3O)3SiCHCH2 InChI Key :NKSJNEHGWDZZQF-UHFFFAOYSA-N
M.W : 148.23 Pubchem ID :76004
Synonyms :

Calculated chemistry of [ 2768-02-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.6
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.8
TPSA : 27.69 Ų

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) : -6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.39
Log Po/w (XLOGP3) : 1.11
Log Po/w (WLOGP) : 0.59
Log Po/w (MLOGP) : -0.8
Log Po/w (SILICOS-IT) : -1.02
Consensus Log Po/w : 0.46

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.19
Solubility : 9.48 mg/ml ; 0.0639 mol/l
Class : Very soluble
Log S (Ali) : -1.28
Solubility : 7.7 mg/ml ; 0.0519 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.79
Solubility : 23.9 mg/ml ; 0.161 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.87

Safety of [ 2768-02-7 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P233-P240-P241-P242-P243-P261-P271-P272-P280-P303+P361+P353-P304+P340+P312-P312-P333+P313-P370+P378-P403+P235-P501 UN#:1993
Hazard Statements:H225-H313-H317-H332 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 2768-02-7 ]

* 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 [ 2768-02-7 ]

[ 2768-02-7 ] Synthesis Path-Downstream   1~4

  • 2
  • [ 2768-02-7 ]
  • [ 172222-30-9 ]
  • [(P(C6H11)3)2RuCl2(CH2)] [ No CAS ]
  • 3
  • [ 2768-02-7 ]
  • [ 172222-30-9 ]
  • (CHSi(OCH3)3)(P(C6H11)3)2RuCl2 [ No CAS ]
  • 4
  • [ 2768-02-7 ]
  • [ 618-89-3 ]
  • [ 38383-50-5 ]
YieldReaction ConditionsOperation in experiment
83% General procedure: In a nitrogen-filled glove box, aromatic halide (0.2 mmol, 1.0equiv), TBAT (270 mg, 0.5 mmol, 2.5 equiv), NiCl2(glyme) (4.4mg, 0.02 mmol, 10 mol%), and DMA (1.0 mL) were charged to an8 mL vial equipped with a magnetic stirrer bar. The vinyltrimethoxysilane(59.1 mg, 0.4 mmol, 2.0 equiv) was added. The vialwas removed from the glove box, and the reaction mixture wasstirred at rt (35 C) for 12 h. The reaction mixture was thendiluted with EtOAc and washed with water. The organic phasewas dried over Na2SO4, filtered, and concentrated, and theresidue was purified by column chromatography on silica gel togive the product.
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