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[ CAS No. 2530-85-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2530-85-0
Chemical Structure| 2530-85-0
Structure of 2530-85-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2530-85-0 ]

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Product Citations

Product Details of [ 2530-85-0 ]

CAS No. :2530-85-0 MDL No. :MFCD00008593
Formula : C10H20O5Si Boiling Point : No data available
Linear Structure Formula :CH2C(CH3)COOCH2CH2CH2Si(OCH3)3 InChI Key :XDLMVUHYZWKMMD-UHFFFAOYSA-N
M.W : 248.35 Pubchem ID :17318
Synonyms :

Calculated chemistry of [ 2530-85-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.7
Num. rotatable bonds : 9
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 62.12
TPSA : 53.99 ?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) : -6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.05
Log Po/w (XLOGP3) : 1.51
Log Po/w (WLOGP) : 1.37
Log Po/w (MLOGP) : -0.9
Log Po/w (SILICOS-IT) : 0.06
Consensus Log Po/w : 1.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.74
Solubility : 4.55 mg/ml ; 0.0183 mol/l
Class : Very soluble
Log S (Ali) : -2.25
Solubility : 1.39 mg/ml ; 0.0056 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.11
Solubility : 1.93 mg/ml ; 0.00776 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.73

Safety of [ 2530-85-0 ]

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

Application In Synthesis of [ 2530-85-0 ]

* 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 [ 2530-85-0 ]

[ 2530-85-0 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 993-07-7 ]
  • [ 2530-85-0 ]
  • [ 110972-25-3 ]
  • 2
  • [ 2530-85-0 ]
  • polymethylphenylsilane, Mn: 2.54E4, Mw: 5.94E4; Monomer(s): methylphenyldichlorosilane [ No CAS ]
  • polysilane-methacryloxypropyltrimethoxysilane copolymers, Mn: 9.3E3, Mw: 16.6E3; Monomer(s): methylphenyldichlorosilane; 3-methacryloxypropyltrimethoxysilane [ No CAS ]
  • 3
  • [ 2530-85-0 ]
  • polymethylphenylsilane, Mn: 2.54E4, Mw: 5.94E4; Monomer(s): methylphenyldichlorosilane [ No CAS ]
  • polysilane-methacryloxypropyltrimethoxysilane copolymers, Mn: 11.6E3, Mw: 19.4E3; Monomer(s): methylphenyldichlorosilane; 3-methacryloxypropyltrimethoxysilane [ No CAS ]
  • 4
  • [ 2530-85-0 ]
  • polymethylphenylsilane, Mn: 2.54E4, Mw: 5.94E4; Monomer(s): methylphenyldichlorosilane [ No CAS ]
  • polysilane-methacryloxypropyltrimethoxysilane copolymers, Mn: 12.6E3, Mw: 24.3E3; Monomer(s): methylphenyldichlorosilane; 3-methacryloxypropyltrimethoxysilane [ No CAS ]
YieldReaction ConditionsOperation in experiment
80% With 2,6-di-tert-butyl-4-methyl-phenol; N,N'-diphenyl-1,4-phenylenediamine;Purification / work up; A crude reaction mixture comprising 3-methacryloyloxypropylsilane was obtained as in example 1, except that 1000 ppm of 2,6-di-tert-butyl-4-methylphenol and 500 ppm of N,N'-diphenyl-p-phenylenediamine were used instead of 4,4'-methylenebis(2,6-di-tert-butylphenol). After removal of the acetone, 1 kg of this crude product was distilled through a distillation head at 3 mbar (boiling point 103 C.). After 80% of the expected product were obtained, the distillation was stopped since the bottom product of the distillation had gelled. The product obtained had a purity of 99.3%, an APHA color number of 35 and a GC content of 0.09% of 2,6-di-tert-butyl-4-methylphenol. In addition, the product had an unpleasant, fishy odor. This example shows that, in addition to the volatility of the one polymerization inhibitor, the use of a nonvolatile amine polymerization inhibitor is also disadvantageous, owing to discoloration of the product and an unpleasant odor.
30% With 2,6-di-tert-butyl-4-methyl-phenol;Purification / work up; A crude reaction mixture comprising 3-methacryloyloxypropylsilane was obtained as in example 1, except that 1000 ppm of 2,6-di-tert-butyl-4-methylphenol were used instead of 4,4'-methylenebis(2,6-di-tert-butylphenol). After removal of the acetone, 1 kg of this crude product was distilled through a distillation head at 3 mbar (boiling point 103 C.). After 30% of the expected product were obtained, the distillation was stopped since the bottom product of the distillation had gelled. The product obtained had a purity of 99.3%, an APHA color number of 15 and a GC content of 0.11% of 2,6-di-tert-butyl-4-methylphenol. This example shows that the high volatility of the polymerization inhibitor not according to the invention leads to a loss of product.
With N,N-dimethyl-(3,5-di-tert-butyl-4-hydroxybenzyl)amine;Purification / work up; A crude reaction mixture comprising 3-methacryloyloxypropylsilane was obtained as in example 1, except that 1000 ppm of 2,6-di-tert-butyl-4-(N,N-dimethylaminomethyl)phenol were used instead of 4,4'-methylenebis(2,6-di-tert-butylphenol). [0036] After removal of the acetone, 1 kg of this crude product was distilled through a distillation head at 3 mbar (boiling point 103 C.). The product obtained had a purity of 99.5%, an APHA color number of 40 and an unpleasant fishy odor. This example shows that the use of an amine-containing phenolic polymerization inhibitor is disadvantageous owing to discoloration of the product and an unpleasant odor.
Practical Example 4. A reaction was carried out under the same conditions as in Practical Example 1, except that 0.06 g (0.0005 mole) of 1.5-diazabicyclo [4.3.0]-non-5-ene were used as a catalyst. The yield of gamma-methacryloxypropyl trimethoxysilane after a 2-hour reaction was 93%.
Alkoxysilanes suitable for the invention may include the following compounds: tetramethoxysilane (written TMOS), tetraethoxysilane (written TEOS), tetra-n-propoxysilane,methyltrimethoxysilane, methyltriethoxysilane, ethyltrimethoxysilane, ethyltriethoxysilane, propyltrimethoxysilane, propyltriethoxysilane, isobutyltrimethoxysilane, isobutyltriethoxysilane, octyltrimethoxysilane, octyltriethoxysilane, hexadecyltrimethoxysilane, phenyltrimethoxysilane, phenyltriethoxysilane,3-(trimethoxysilyl)propyl methacrylate, 3-(trimethoxysilyl)propyl acrylate, 3-(trimethoxysilyl)methyl methacrylate, 3-(trimethoxysilyl)methyl acrylate, 3-(trimethoxysilyl)ethyl methacrylate, 3-(trimethoxysilyl)ethyl acrylate, 3-(trimethoxysilyl)pentyl methacrylate, 3-(trimethoxysilyl)pentyl acrylate, 3-(trimethoxysilyl)hexyl methacrylate, 3-(trimethoxysilyl)hexyl acrylate, 3-(trimethoxysilyl)butyl methacrylate, 3-(trimethoxysilyl)butyl acrylate, 3-(trimethoxysilyl)heptyl methacrylate, 3-(trimethoxysilyl)heptyl acrylate, 3-(trimethoxysilyl)octyl methacrylate, 3-(trimethoxysilyl)octyl acrylate,3-glycidyloxypropyltrimethoxysilane, 3-glycidyloxypropyltriethoxysilane,3-methacryloyloxypropyltrimethoxysilane, vinyltrimethoxysilane, vinyltriethoxysilane, 3-mercaptopropyltrimethoxysilane,3-aminopropyltriethoxysilane, 3-aminopropyltrimethoxysilane, 2-amino'thyl-3-aminopropyltrimethoxysilane, N-(n-butyl)-3-aminopropyltrimethoxysilane.
By way of example, one or more of the silanes used in step b), or step e), or both, can be selected from the following substances: ...3-[2-(2-aminoethylamino)ethylamino]propyl-trimethoxysilane,3-aminopropyldiethoxymethylsilane, 3-aminopropylmethyldiethoxysilane,3-aminopropyltriethoxysilane, 3-aminopropyltrimethoxysilane,3-glycidyloxypropyltriethoxysilane, 3-mercaptopropyltrimethoxysilane,3-methacryloxypropyltrimethoxysilane, aminopropylmethyldiethoxysilane,bis(3-triethoxysilylpropyl)amine, diethoxydimethylsilane,methyltriethoxysilane (MTES), methyltrimethoxysilane,

  • 7
  • [ 2530-85-0 ]
  • Poly(propyl methacrylate siloxane); Monomer(s): 3-(trimethoxysilyl)propyl methacrylate [ No CAS ]
  • 8
  • [ 2530-85-0 ]
  • Crossliked poly(propyl methacrylate siloxane); Monomer(s): 3-(trimethoxysilyl)propyl methacrylate [ No CAS ]
  • 9
  • [ 2530-85-0 ]
  • polymethylphenylsilane [ No CAS ]
  • methylphenylsilane - 3-methacryloxypropyltrimethoxysilane copolymer [ No CAS ]
  • 10
  • [ 681-84-5 ]
  • [ 2530-85-0 ]
  • [ 80-62-6 ]
  • Polymer; Monomer(s): methyl methacrylate; [3-(methacryloxy)propyl]trimethoxysilane; tetramethoxysilane [ No CAS ]
  • 11
  • [ 2530-85-0 ]
  • C7H14O5Si [ No CAS ]
  • C8H16O5Si [ No CAS ]
  • C9H18O5Si [ No CAS ]
  • 12
  • [ 1072-63-5 ]
  • [ 2530-85-0 ]
  • Polymer, 5 mol percent trialkoxysilyl group; monomer(s): vinylimidazole; [3-(methacryloxy)propyl]trimethoxysilane [ No CAS ]
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