[ CAS No. 139229-57-5 ] {[proInfo.proName]}

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Quality Control of [ 139229-57-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 139229-57-5 ]

SDS Specification

Alternatived Products of [ 139229-57-5 ]

Product Details of [ 139229-57-5 ]

CAS No. :	139229-57-5	MDL No. :	MFCD22199506
Formula :	C₇H₉F₃O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XKNRIQDQYMPZKZ-UHFFFAOYSA-N
M.W :	182.14	Pubchem ID :	14996286
Synonyms :

Calculated chemistry of [ 139229-57-5 ] Expand+

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.87
TPSA :	26.3 ?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) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.17
Log Po/w (XLOGP3) :	1.87
Log Po/w (WLOGP) :	3.09
Log Po/w (MLOGP) :	1.73
Log Po/w (SILICOS-IT) :	2.35
Consensus Log Po/w :	2.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.88
Solubility :	2.38 mg/ml ; 0.0131 mol/l
Class :	Very soluble
Log S (Ali) :	-2.04
Solubility :	1.65 mg/ml ; 0.00904 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.07
Solubility :	1.56 mg/ml ; 0.00859 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

Safety of [ 139229-57-5 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 139229-57-5 ]

* 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 [ 139229-57-5 ]

[ 139229-57-5 ] Synthesis Path-Downstream 1~14

1
[ 3697-66-3 ]
1-fluorocarbonyl-cyclopropanecarboxylic acid ethyl ester [ No CAS ]
[ 139229-57-5 ]

Reference： [1]Journal of Fluorine Chemistry,2000,vol. 104,p. 297 - 301

2
[ 1559-02-0 ]
[ 139229-57-5 ]

Reference： [1]Journal of Fluorine Chemistry,2000,vol. 104,p. 297 - 301

3
methyl 2-(2-bromomethylphenyl)-3-methoxyacrylate [ No CAS ]
[ 139229-57-5 ]
Methyl alpha-{2-[1-(trifluoromethyl)-cyclopropylcarbonyloxymethyl]-phenyl}-beta-methoxyacrylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
64%	With potassium hydroxide; In N-methyl-acetamide; ethanol; water;	EXAMPLE 5 (Compound No. 7 in Table 1) Methyl alpha-{2-[1-(trifluoromethyl)-cyclopropylcarbonyloxymethyl]-phenyl}-beta-methoxyacrylate STR18 A solution of 10.0 g (55 mmol) of <strong>[139229-57-5]ethyl 1-trifluoromethylcyclopropanecarboxylate</strong> and 3.4 g (61 mmol) of potassium hydroxide in 150 ml of ethanol was stirred for 4 hours at 40 C. and then evaporated down. The residue was covered with a layer of diethyl ether, after which the resulting precipitate was separated off, washed with diethyl ether and suspended in 100 ml of dimethylformamide. 10.0 g (35 mmol) of methyl alpha-(2-bromo-methylphenyl)-beta-methoxyacrylate were added to this suspension and the mixture was then heated for 2 hours at 95 C. After cooling to 20 C., the mixture was hydrolyzed with 50 ml of water. The product was then extracted with diethyl ether and isolated in a conventional manner. The oily crude product was covered with a layer of pentane and was crystallized by rubbing the wall of the vessel. Yield: 64%; mp.: 58-60 C.; white crystals.

Reference： [1]Patent: US5371268,1994,A

4
sulfur tetrafluoride [ No CAS ]
[ 3697-66-3 ]
[ 7440-47-3 ]
[ 7440-02-0 ]
[ 7439-98-7 ]
[ 139229-57-5 ]

Yield	Reaction Conditions	Operation in experiment
76%	With hydrogen fluoride; In dichloromethane;	Ethyl 1-trifluoromethylcyclopropanecarboxylate STR20 31.6 g (0.20 mol) of monoethyl cyclopropane-1,1-dicarboxylate, 126 g (1.16 mol) of sulfur tetrafluoride, 100 ml of dichloromethane and 1.5 g (75 mmol) of hydrogen fluoride were introduced at -70 C. into a 500 ml stirred autoclave which was lined with an alloy of 70% of nickel, 15% of chromium and 15% of molybdenum. The mixture was heated for 48 hours at 80 C. and the gaseous constituents were destroyed, after cooling the autoclave to 35 C., by passing them into a wash tower filled with potassium hydroxide. The residue was dissolved in 100 ml of dichloromethane. The solution was washed with 100 ml of saturated sodium bicarbonate solution, after which the organic phase was dried with sodium sulfate and potassium fluoride and was separated into the individual components by distillation. Yield: 76%; bp.: 141-142 C.; oil.

Reference： [1]Patent: US5371268,1994,A

5
[ 139229-57-5 ]
[ 1188920-79-7 ]