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Chemical Structure| 2530-87-2 Chemical Structure| 2530-87-2
Chemical Structure| 2530-87-2

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CAS No.: 2530-87-2

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Product Details of [ 2530-87-2 ]

CAS No. :2530-87-2
Formula : C6H15ClO3Si
M.W : 198.72
SMILES Code : CO[Si](OC)(CCCCl)OC
MDL No. :MFCD00000997
InChI Key :OXYZDRAJMHGSMW-UHFFFAOYSA-N
Pubchem ID :62449

Safety of [ 2530-87-2 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H312-H315-H319-H373-H335-H227
Precautionary Statements:P501-P260-P210-P271-P264-P280-P302+P352-P370+P378-P312-P337+P313-P305+P351+P338-P362+P364-P332+P313-P304+P340+P312-P403+P233-P403+P235-P405

Calculated chemistry of [ 2530-87-2 ] Show Less

Physicochemical Properties

Num. heavy atoms 11
Num. arom. heavy atoms 0
Fraction Csp3 1.0
Num. rotatable bonds 6
Num. H-bond acceptors 3.0
Num. H-bond donors 0.0
Molar Refractivity 46.88
TPSA ?

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

27.69 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

2.71
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

1.61
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

1.49
Log Po/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.

0.08
Log Po/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

-0.02
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

1.17

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-1.69
Solubility 4.05 mg/ml ; 0.0204 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.

-1.8
Solubility 3.13 mg/ml ; 0.0157 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Very 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

-2.2
Solubility 1.25 mg/ml ; 0.00628 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.

-6.37 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

 1.0
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

2.0 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<1.0
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)

 3.61

Application In Synthesis of [ 2530-87-2 ]

* 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 [ 2530-87-2 ]

[ 2530-87-2 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 79-41-4 ]
  • [ 2530-87-2 ]
  • [ 2530-85-0 ]
  • 2
  • [ 6900-35-2 ]
  • [ 2530-87-2 ]
  • [ 2530-85-0 ]
YieldReaction ConditionsOperation in experiment
With 4,4'-Methylenebis(2,6-di-tert-butylphenol);tetra-n-butylphosphonium chloride; In acetone; at 115℃; for 4h; A crude reaction mixture containing of 5% of acetone, 94% of 3-methacryloyloxypropyltrimethoxysilane and 1% of the corresponding disiloxane was obtained by heating potassium methacrylate with 3-chloropropyltrimethoxysilane (molar ratio 1.05:1) in the presence of 1% of nBu4PCl, 5% of acetone and 500 ppm of 4,4'-methylenebis(2,6-di-tert-butylphenol) to 115 C. for 4 hours and effecting filtration. [0031] After removal of the acetone under reduced pressure, distillation via a distillation head at a still pressure of 3 mbar (boiling point 103 C.) led to 3-methacryloyloxypropyltrimethoxysilane having a purity of 99.6%. The product had an APHA color number of 3 and had only a slight natural odor. Polymeric material was observed neither in the distillation still nor in the distillation head nor in the receiver. The distillation yield is 95%. EXAMPLE 2 [0032] A crude reaction mixture obtained as in example 1 and comprising 3-methacryloyloxypropyltrimethoxysilane was distilled, after removal of the acetone, over 12 hours at a mixing rate of 100 ml/h by means of a short-path distillation of the Leybold-Heraeus KD 3 type. By setting the temperature and pressure 140 C. and 4 mbar respectively, a discharge of about 5% was established. 3-methacryloyloxypropylsilane having a purity of 99.5%, was odorless, and which exhibited an APHA color number of 6 was obtained. Once again, no polymeric fractions were observed in the distillation apparatus, in the product receiver or in the bottoms.
  • 3
  • [ 2439-54-5 ]
  • [ 2530-87-2 ]
  • gamma-octylmethylaminopropyltrimethoxysilane [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium methylate; In methanol; hexane; EXAMPLE I (CH3 O)3 Si(CH2)3 N+(CH3)(CH2 CH2 COOH)C8 H17 Br- A mixture of 19.9 grams of gamma-chloropropyltrimethoxysilane (commercially available) and 14.3 gm. of octylmethylamine is heated to 100°-120° C. for 16 hours. NMR indicated complete quaternization of the amine. To this mixture is added 0.1 mole of sodium methoxide in 50 ml. of methanol. After stirring for 6 hours the methanol is removed under vacuum and the residue is dissolved in cold hexane and filtered to yield gamma-octylmethylaminopropyltrimethoxysilane. To this product is added 0.1 mole of sodium beta-bromopropionate in 300 ml. of methanol.
  • 4
  • [ 5536-61-8 ]
  • [ 2530-87-2 ]
  • [ 2530-85-0 ]
YieldReaction ConditionsOperation in experiment
88%Chromat. hexaethylguanidinium chloride; at 100℃; for 3h;Product distribution / selectivity; COMPARATIVE EXAMPLES 1, 2, AND 4; EXAMPLES 3 AND 5-9; Comparative Example 1; This example was conducted without the use of polymerization inhibitors. To a 100 ml 4-neck round bottom flask fitted with a reflux condenser, thermocouple and magnetic stirrer was charged 4.98 grams (46 mmoles) of sodium methacrylate, 32.3 grams (163 mmoles) of chloropropyltrimethoxysilane and 0.10 grams (0.38 mmole) of hexaethylguanidinium chloride. The mixture was heated to 100 C. and held at that temperature for 3 hours. After this time the reaction mixture was cooled to room temperature and analyzed by gas chromatography. The crude reaction mixture was found to contain 29.2% methacryloxytrimethoxysilane. This represents an 88% yield based on the theoretical amount of contained product.
94%Chromat. With 4,4'-Methylenebis(2,6-di-tert-butylphenol);hexaethylguanidinium chloride; In chlorobenzene; xylene; at 100℃; for 5h;Product distribution / selectivity; Comparative Example 4; This example illustrates the alternate preparation of methacryloxypropyltrimethoxysilane using a diluent solvent and water wash (extraction) to remove by-product sodium chloride salt from the crude product. To a 1000 ml 4-neck round bottom flask fitted with a reflux condenser, thermocouple, and mechanical stirrer was charged 153.21 grams (1.42 moles) of sodium methacrylate, 0.59 grams (1.4 mmoles) Ethanox 702, 253.24 grams (1.27 moles) chloropropyltrimethoxysilane, and 112.33 grams of xylene. The mixture was heated to 100 C. At this temperature 38.66 grams of a 14.5% solution of hexaethylgaunidinium chloride in chlorobenzene was added. The reaction mixture was held at 100 C. for 5 hours. The resultant dark purple solution was then cooled to 50 C. and 257.5 grams of de-ionized water was added to the reaction vessel and stirred until the salt dissolved. The flask contents were poured into a 1-liter separatory funnel and the water layer removed. The organic portion was analyzed by gas chromatography and found to contain 63.7 weight percent methacryloxypropyltrimethoxysilane (94% of theory).
98%Chromat. With 4,4'-Methylenebis(2,6-di-tert-butylphenol);hexaethylguanidinium chloride; at 100℃; for 5.5h;Product distribution / selectivity; C. Use of Co-Dried Sodium Methacrylate and Hexaethylguanidinium Chloride; To a 500 ml 4-neck round bottom flask fitted with a reflux condenser, thermocouple, and mechanical stirrer was charged 45.29 grams of the sodium methacrylate/hexaethylgaunidinium chloride prepared in the above preparation. This mixture contains 0.797 grams (3.02 mmoles) of hexaethylgaunidinium chloride and 44.49 grams (412 mmole) of sodium methacrylate. Also charged to the reaction vessel was 122.89 grams (618 mmole) of chloropropyltrimethoxysilane and 0.16 (0.37 mmole) of Ethanox 702. This mixture was heated to 100 C. and held at that temperature for 5.5 hours. A sample of the crude reaction mixture contained 69.9 weight percent (98% of theory) methacryloxypropyltrimethoxysilane as determined by gas chromatography.
98%Chromat. With 2,6-di-tert-butyl-4-methyl-phenol; 4,4'-Methylenebis(2,6-di-tert-butylphenol);hexaethylguanidinium chloride; In 1,2-dichloro-benzene; at 100℃; for 4h;Product distribution / selectivity; Comparative Example 2; This example was conducted with the use of polymerization inhibitors. To a 250 ml 4-neck round bottom flask fitted with a reflux condenser, thermocouple, and mechanical stirrer was charged 31.34 grams (290 mmole) of sodium methacrylate, 83.22 g (419 mmoles) chloropropyltrimethoxysilane, 0.04 grams of 2,6-di-t-butyl-4-methylphenol (BHT, 0.18 mmole), 0.12 grams of Ethanox 702, and 6.0 grams of a 20% solution of hexaethylguanidinium chloride in o-dichlorobenzene (1.2 grams hexaethylguanidinium chloride, (4.5 mmole). This mixture was heated to 100 C. for 4 hours. After this time the resultant dark purple solution was analyzed by gas chromatography and found to contain 68.0% of methacryloxypropyltrimethoxysilane (98% of theory).
72.3%Chromat. With 2,6-di-tert-butyl-4-methyl-phenol; 4,4'-Methylenebis(2,6-di-tert-butylphenol);hexaethylguanidinium chloride; at 110℃; for 3h;Product distribution / selectivity; Example 5; This example illustrates the use of sodium methoxide as the neutralizing base. To a 500 ml 4-neck round bottom flask equipped with a reflux condenser, addition funnel, thermocouple and magnetic stirrer was charged 38.67 grams (0.45 moles) of methacrylic acid and 52.12 grams of methanol. To the addition funnel was charged 95.89 grams of a 25% solution of sodium methoxide in methanol (23.97 grams of contained sodium methoxide, 0.44 moles, 98.6% of theoretical). The sodium methoxide solution was slowly added to the methacrylic acid over a 1.3 hour period with vigorous stirring. Near the end of the addition the amount of formed solids made stirring difficult. After all of the sodium methoxide solution was charged, the addition funnel was rinsed with 17.53 grams of methanol. To the resulting thick slurry was added 3.21 grams of a 34% aqueous solution of hexaethylguanidinium chloride solution (1.09 grams of contained hexaethylguanidinium chloride, 4.1 mmoles). This material was rinsed into the reaction flask with 7.58 grams of methanol. The methanol was removed by mildly heating the reaction slurry under vacuum. The remaining paste was further dried by heating in a vacuum oven at 90 C. and 125 mmHg overnight. The resulting dry solids were broken up with a spatula and the reaction flask fitted with a reflux condenser, thermocouple and mechanical stirrer. To the solids were added 0.192 grams (0.45 mmoles) of 4,4'-methylenebis(2,6-di-t-butylphenol), 0.081 grams (0.36mmoles) of butylated hydroxytoluene (BHT) and 131.58 grams (0.66 moles) of chloropropyltrimethoxysilane. The mixture was then heated to 110 C. for 3 hours. During this time the color of the reaction mixture changes from purple to yellow. Analysis of the final product by gas chromatograpy indicated that the crude reaction mixture contained 72.3% of the desired gamma-methacryloxypropyltrimethoxysilane.

  • 5
  • [ 50790-93-7 ]
  • [ 2530-87-2 ]
  • 2-butyl-1-[3-(trimethoxysilyl)propyl]imidazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
60% Synthesis of N- (2-butylimidazolyl) propyltrimethoxysilane:In 5L reactor was added 1000g of methanol,270g of sodium methoxide was added,Temperature control at 40 ,620g of 2-butyl imidazole was added to the system in 10 batches,Every batch of 5 minutes,Keep the temperature unchanged,After the addition is completed,Heated to 90 ,Continue to react 1h,Then, 995 g of chloropropyltrimethoxysilane (obtained in Example 2) was added dropwise to the reaction vessel,Dropping time 2h,The temperature rose to 110 C,After the reaction was completed dropwise 1h,Stop the reaction,Filtered to give a synthetic solution,Vacuum distillation,850 g of N- (2-ethylimidazolyl) propyltrimethoxysilane were obtained,Yield of 60%.
 

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