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Chemical Structure| 3121-61-7 Chemical Structure| 3121-61-7
Chemical Structure| 3121-61-7

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CAS No.: 3121-61-7

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Product Details of [ 3121-61-7 ]

CAS No. :3121-61-7
Formula : C6H10O3
M.W : 130.14
SMILES Code : COCCOC(C=C)=O
MDL No. :MFCD00048149

Safety of [ 3121-61-7 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H225-H302-H311+H331-H314-H317-H360-H373-H412
Precautionary Statements:P201-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P308+P313-P403+P233
Class:3(8)
UN#:2924
Packing Group:Ⅲ

Calculated chemistry of [ 3121-61-7 ] Show Less

Physicochemical Properties

Num. heavy atoms 9
Num. arom. heavy atoms 0
Fraction Csp3 0.5
Num. rotatable bonds 5
Num. H-bond acceptors 3.0
Num. H-bond donors 0.0
Molar Refractivity 32.85
TPSA ?

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

35.53 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

2.09
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

0.56
Log Po/w (WLOGP)?

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

0.36
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.

0.28
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

0.72
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

0.8

Water Solubility

Log S (ESOL):?

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

-0.67
Solubility 27.8 mg/ml ; 0.214 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.

-0.88
Solubility 17.2 mg/ml ; 0.132 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

-0.92
Solubility 15.8 mg/ml ; 0.122 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

 No
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.

-6.7 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

1.0 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)

 1.98

Application In Synthesis of [ 3121-61-7 ]

* 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 [ 3121-61-7 ]

[ 3121-61-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 3121-61-7 ]
  • [ 4711-95-9 ]
  • [ 119692-59-0 ]
YieldReaction ConditionsOperation in experiment
83.7% With tetrabutoxytitanium; 4-methoxy-phenol; In o-xylene; at 80 - 90℃; under 75.0075 Torr; In a 500 ml four-necked flask equipped with a distillation apparatus, a thermometer, and a stirrer,1,4-butanediol monoglycidyl ether (hereinafter referred to as "14 BDMGE"100.0 g (purity: 93.7%, 0.64 mol in terms of purity)),125.1 g (0.96 mol) of 2-methoxyethyl acrylate,200.0 g of o-xylene and 0.03 g of MEHQ were added to prepare a raw material mixture solution(Total 425.1 g) were prepared.When the moisture content of this raw material mixture liquid was measured with a Karl Fischer moisture meter, it was 503 ppm, and the total amount of moisture contained was 0.21 g (0.012 mol). To the above raw material mixture solution, 4.4 g (0.013 mol) of TBT was added,While heating the solution under reduced pressure while reducing the pressure to 100 hPa, transesterification reaction was carried out at a reaction solution temperature of 80 to 90 C. while o-xylene and produced 2-methoxyethanol were distilled out of the reaction system.The temperature of the distillation gas was 57 to 74 C.Finally, 169.9 g of the fraction was withdrawn in 6 hours and the reaction was terminated to obtain 255.2 g of a reaction solution containing 4 HBAGE (46.3 wt%).The purity-converted quantitative yield of 4 HBAGE is 92.0%, and the molar ratio of the total amount of moisture in this reaction system is 0.9 times the TBT used. To the above reaction solution, 140.0 g of water was added, heated to 60 C. under normal pressure with stirring, and heated and hydrolyzed at 60 C. for 1 hour as it was. The reaction solution was cooled and suction filtered using a filter equipped with Celite to remove insoluble catalyst. The filtrate was separated into an organic layer and an aqueous layer. The organic layer containing 4 HBAGE was concentrated under reduced pressure using a rotary evaporator to obtain 130.8 g of 4 HBAGE crude product (purity 94.0%). The purity-converted quantitative yield of 4 HBAGE was 95.8%, and the content of titanium derived from TBT used as a catalyst was 2 ppm or less.50.0 g of the above 4 HBAGE crude product (130.8 g) was fractionated, 0.08 g of CBC was added thereto, and purification was carried out by simple distillation under reduced pressure. As a result, high purity 4 HBAGE (purity 96.9%) was obtained.The purity-converted quantitative yield of 4 HBAGE is 83.7% in terms of the consistent yield from the transesterification reaction. Conditions at the time of fractional distillation were 0.4 to 0.6 hPa in the degree of vacuum, 103 to 114 C. in the bottom liquid temperature, 93 to 95 C. in the distillation gas temperature, about 1 hour in distillation time there were. No polymer was observed in the distillation residue and in the distillation system.
 

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