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[ CAS No. 3121-61-7 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
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Inaccessible (Haz class 6.1), Domestic USD 80+
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Chemical Structure| 3121-61-7
Chemical Structure| 3121-61-7
Structure of 3121-61-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 3121-61-7 ]

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Product Details of [ 3121-61-7 ]

CAS No. :3121-61-7 MDL No. :MFCD00048149
Formula : C6H10O3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :-
M.W : 130.14 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 3121-61-7 ]      Expand+

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 : 35.53 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.09
Log Po/w (XLOGP3) : 0.56
Log Po/w (WLOGP) : 0.36
Log Po/w (MLOGP) : 0.28
Log Po/w (SILICOS-IT) : 0.72
Consensus Log Po/w : 0.8

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.67
Solubility : 27.8 mg/ml ; 0.214 mol/l
Class : Very soluble
Log S (Ali) : -0.88
Solubility : 17.2 mg/ml ; 0.132 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.92
Solubility : 15.8 mg/ml ; 0.122 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.98

Safety of [ 3121-61-7 ]

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

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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