2530-85-0|3-(Trimethoxysilyl)propyl methacrylate| Ambeed

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Quality Control of [ 2530-85-0 ] Purity: 98% (stabilized with 100 ppm BHT) SDS Specification

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Product Details of [ 2530-85-0 ]

CAS No. :	2530-85-0
Formula :	C₁₀H₂₀O₅Si
M.W :	248.35
SMILES Code :	CC(C(OCCC[Si](OC)(OC)OC)=O)=C
MDL No. :	MFCD00008593
InChI Key :	XDLMVUHYZWKMMD-UHFFFAOYSA-N
Pubchem ID :	17318

Safety of [ 2530-85-0 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H315-H319-H335
Precautionary Statements:	P261-P305+P351+P338

Computational Chemistry of [ 2530-85-0 ] Show Less

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 ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	53.99 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	3.05
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	1.51
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	1.37
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	-0.9
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	0.06
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	1.02

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-1.74
Solubility	4.55 mg/ml ; 0.0183 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Very soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-2.25
Solubility	1.39 mg/ml ; 0.0056 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-2.11
Solubility	1.93 mg/ml ; 0.00776 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	High
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	Yes
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	No
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	No
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	No
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	No
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	No
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-6.74 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	0.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	0.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.55

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	3.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<2.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	3.73

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 1~35

1
[ 993-07-7 ]
[ 2530-85-0 ]
[ 110972-25-3 ]

References: [1]Journal of Organic Chemistry,1990,vol. 55,p. 2972 - 2973.

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 ]

References: [1]Chemistry Letters,1999,p. 1073 - 1074.

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 ]

References: [1]Chemistry Letters,1999,p. 1073 - 1074.

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 ]

References: [1]Chemistry Letters,1999,p. 1073 - 1074.

Yield	Reaction Conditions	Operation 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 ]

References: [1]Journal of Materials Chemistry,2000,vol. 10,p. 849 - 858.

8
[ 2530-85-0 ]
Crossliked poly(propyl methacrylate siloxane); Monomer(s): 3-(trimethoxysilyl)propyl methacrylate [ No CAS ]

References: [1]Journal of Materials Chemistry,2000,vol. 10,p. 849 - 858.

9
[ 2530-85-0 ]
polymethylphenylsilane [ No CAS ]
methylphenylsilane - 3-methacryloxypropyltrimethoxysilane copolymer [ No CAS ]

References: [1]Journal of Organometallic Chemistry,2000,vol. 611,p. 40 - 44.

10
[ 681-84-5 ]
[ 2530-85-0 ]
[ 80-62-6 ]
Polymer; Monomer(s): methyl methacrylate; [3-(methacryloxy)propyl]trimethoxysilane; tetramethoxysilane [ No CAS ]

References: [1]Phosphorus, Sulfur and Silicon and the Related Elements,2000,vol. 167,p. 47 - 59.

11
[ 2530-85-0 ]
C₇H₁₄O₅Si [ No CAS ]
C₈H₁₆O₅Si [ No CAS ]
C₉H₁₈O₅Si [ No CAS ]

References: [1]Journal of Organometallic Chemistry,2001,vol. 625,p. 208 - 216.

12
[ 1072-63-5 ]
[ 2530-85-0 ]
Polymer, 5 mol percent trialkoxysilyl group; monomer(s): vinylimidazole; [3-(methacryloxy)propyl]trimethoxysilane [ No CAS ]

References: [1]Phosphorus, Sulfur and Silicon and the Related Elements,2000,vol. 160,p. 29 - 41.

13
[ 2530-85-0 ]
C₉H₁₈O₅Si [ No CAS ]

References: [1]Monatshefte fur Chemie,2003,vol. 134,p. 1081 - 1092.

14
[ 2530-85-0 ]
[ 80-62-6 ]
sodium 4-acryloylaminophenyldiazosulfonate [ No CAS ]
terpolymer methyl methacrylate/sodium 4-acryloylaminophenyldiazosulfonate/3-(trimethoxysilyl)propyl methacrylate, monomer ratio: 75/20/5; monomers: methyl methacrylate; sodium 4-acryloylaminophenyldiazosulfonate; 3-(trimethoxysilyl)propyl methacrylate [ No CAS ]

References: [1]Macromolecules,2002,vol. 35,p. 1936 - 1940.

15
[ 79-41-4 ]
[ 2530-87-2 ]
[ 2530-85-0 ]

References: [1]Monatshefte fur Chemie,2003,vol. 134,p. 1081 - 1092.

16
[ 67-56-1 ]
[ 96-05-9 ]
[ 2530-85-0 ]

References: [1]Bulletin of the Chemical Society of Japan,2003,vol. 76,p. 1441 - 1446.

17
[ 2530-85-0 ]
poly(ethylene oxide)-block-poly(3-(trimethoxysilyl)propyl methacrylate); Mw/Mn = 1.28 [ No CAS ]

References: [1]Journal of the American Chemical Society,2003,vol. 125,p. 14710 - 14711.

18
[ 2530-85-0 ]
poly(methyl metacrylate), chlorine-terminated, M_n = 8200, M_w/M_n = 1.06 [ No CAS ]
poly(ethylene glycol) methyl ether metacrylate, Aldrich, M_n ca. 300 [ No CAS ]
[chlorine terminated poly(methyl methacrylate)]-b-poly[poly(ethylene glycol) methyl ether methacrylate]-b-poly[poly(ethylene glycol) methyl ether methacrylate]-r-methacryloxypropyltrimethoxysilane} [ No CAS ]

References: [1]Angewandte Chemie - International Edition,2003,vol. 42,p. 4194 - 4197.

19
[ 2530-85-0 ]
poly(ethylene oxide) methyl ether 2-bromoisobutyrate, M_n 2000 Da [ No CAS ]
poly([ethylene oxide]-block-[3-(trimethoxysilyl)propyl methacrylate]), tacticity (rr/mr) 1.16/1 by NMR [ No CAS ]