Home Cart 0 Sign in  

[ CAS No. 106263-53-0 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 106263-53-0
Chemical Structure| 106263-53-0
Structure of 106263-53-0 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 106263-53-0 ]

Related Doc. of [ 106263-53-0 ]

Alternatived Products of [ 106263-53-0 ]
Product Citations

Product Details of [ 106263-53-0 ]

CAS No. :106263-53-0 MDL No. :MFCD03424818
Formula : C12H11F3O3 Boiling Point : -
Linear Structure Formula :- InChI Key :HVHVSJPSNQIPEM-UHFFFAOYSA-N
M.W : 260.21 Pubchem ID :2760281
Synonyms :

Calculated chemistry of [ 106263-53-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 6
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 57.34
TPSA : 43.37 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.43
Log Po/w (XLOGP3) : 2.75
Log Po/w (WLOGP) : 3.99
Log Po/w (MLOGP) : 2.56
Log Po/w (SILICOS-IT) : 3.43
Consensus Log Po/w : 3.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.04
Solubility : 0.239 mg/ml ; 0.000919 mol/l
Class : Soluble
Log S (Ali) : -3.32
Solubility : 0.126 mg/ml ; 0.000483 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.12
Solubility : 0.0196 mg/ml ; 0.0000755 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.76

Safety of [ 106263-53-0 ]

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

Application In Synthesis of [ 106263-53-0 ]

* 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.

  • Upstream synthesis route of [ 106263-53-0 ]
  • Downstream synthetic route of [ 106263-53-0 ]

[ 106263-53-0 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 709-63-7 ]
  • [ 105-58-8 ]
  • [ 106263-53-0 ]
Reference: [1] Beilstein Journal of Organic Chemistry, 2017, vol. 13, p. 1950 - 1956
[2] Patent: EP1340749, 2003, A1,
[3] Chemistry - A European Journal, 2008, vol. 14, # 27, p. 8082 - 8085
[4] European Journal of Organic Chemistry, 2015, vol. 2015, # 17, p. 3656 - 3660
[5] Chemical Communications, 2016, vol. 52, # 46, p. 7336 - 7339
[6] Bioorganic and Medicinal Chemistry, 2017, vol. 25, # 15, p. 3922 - 3946
[7] Organic and Biomolecular Chemistry, 2018, vol. 16, # 25, p. 4683 - 4687
[8] Organic Letters, 2018, vol. 20, # 20, p. 6349 - 6353
  • 2
  • [ 15226-74-1 ]
  • [ 402-43-7 ]
  • [ 6148-64-7 ]
  • [ 106263-53-0 ]
YieldReaction ConditionsOperation in experiment
84% With 1H-imidazole; palladium diacetate; triethylamine; [5-(diphenylphosphanyl)-9,9-dimethyl-9H-xanthen-4-yl]diphenylphosphane; magnesium chloride In tetrahydrofuran at 90℃; for 0.5 h; Microwave irradiation To a stirred mixture of aryl or heteroaryl halide(Br, I) (0.5 mmol), potassium mono ethyl malonate (0.75 mmol) in THF (10 mL) taken in a 30 mL microwave vial, was added Pd(OAc)2(5 molpercent), Xantphos (5 mol percent), MgCl2 (0.75), Et3N ( 0.75mmol), imidazole (1 mmol) followed by Co2(CO)8 (0.15mmol). The vial was sealed immediately and microwave irradiated at 90°C for 30min. The reaction mixture was concentrated and diluted with ethyl acetate and water. The ethyl acetate layer was separated, dried over sodium sulphate and concentrated. The crude product obtained was purified by column chromatography to get the pure compound.
Reference: [1] Tetrahedron Letters, 2014, vol. 55, # 25, p. 3525 - 3528
  • 3
  • [ 6148-64-7 ]
  • [ 329-15-7 ]
  • [ 106263-53-0 ]
Reference: [1] Tetrahedron Letters, 2002, vol. 43, # 7, p. 1161 - 1164
[2] Patent: JP5743418, 2015, B2, . Location in patent: Paragraph 0121; 0122; 0123
  • 4
  • [ 1274019-46-3 ]
  • [ 106263-53-0 ]
Reference: [1] Chemistry - An Asian Journal, 2011, vol. 6, # 8, p. 2073 - 2079
  • 5
  • [ 455-18-5 ]
  • [ 105-36-2 ]
  • [ 106263-53-0 ]
Reference: [1] Green Chemistry, 2017, vol. 19, # 6, p. 1420 - 1424
  • 6
  • [ 623-73-4 ]
  • [ 455-19-6 ]
  • [ 106263-53-0 ]
Reference: [1] Journal of Medicinal Chemistry, 2012, vol. 55, # 5, p. 1831 - 1843
  • 7
  • [ 455-24-3 ]
  • [ 6148-64-7 ]
  • [ 106263-53-0 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 1999, vol. 7, # 6, p. 991 - 1002
[2] RSC Advances, 2018, vol. 8, # 27, p. 15009 - 15020
  • 8
  • [ 709-63-7 ]
  • [ 109-94-4 ]
  • [ 106263-53-0 ]
Reference: [1] Organometallics, 2012, vol. 31, # 3, p. 966 - 975
  • 9
  • [ 64-17-5 ]
  • [ 1404449-02-0 ]
  • [ 106263-53-0 ]
Reference: [1] Patent: US2012/277224, 2012, A1, . Location in patent: Page/Page column 28
  • 10
  • [ 455-19-6 ]
  • [ 106263-53-0 ]
Reference: [1] Chemistry - An Asian Journal, 2011, vol. 6, # 8, p. 2073 - 2079
  • 11
  • [ 455-24-3 ]
  • [ 106263-53-0 ]
Reference: [1] Patent: US2012/277224, 2012, A1,
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 106263-53-0 ]

Fluorinated Building Blocks

Chemical Structure| 721-63-1

[ 721-63-1 ]

Ethyl 2-(4-(trifluoromethyl)phenyl)acetate

Similarity: 0.86

Chemical Structure| 62451-84-7

[ 62451-84-7 ]

Methyl 2-(3-(trifluoromethyl)phenyl)acetate

Similarity: 0.82

Chemical Structure| 1261553-60-9

[ 1261553-60-9 ]

Methyl 2-(4-methyl-3-(trifluoromethyl)phenyl)acetate

Similarity: 0.81

Chemical Structure| 577-62-8

[ 577-62-8 ]

Ethyl 2-(trifluoromethyl)benzoate

Similarity: 0.79

Chemical Structure| 1999-00-4

[ 1999-00-4 ]

Ethyl 3-(4-fluorophenyl)-3-oxopropanoate

Similarity: 0.79

Aryls

Chemical Structure| 721-63-1

[ 721-63-1 ]

Ethyl 2-(4-(trifluoromethyl)phenyl)acetate

Similarity: 0.86

Chemical Structure| 62451-84-7

[ 62451-84-7 ]

Methyl 2-(3-(trifluoromethyl)phenyl)acetate

Similarity: 0.82

Chemical Structure| 1261553-60-9

[ 1261553-60-9 ]

Methyl 2-(4-methyl-3-(trifluoromethyl)phenyl)acetate

Similarity: 0.81

Chemical Structure| 577-62-8

[ 577-62-8 ]

Ethyl 2-(trifluoromethyl)benzoate

Similarity: 0.79

Chemical Structure| 1999-00-4

[ 1999-00-4 ]

Ethyl 3-(4-fluorophenyl)-3-oxopropanoate

Similarity: 0.79

Esters

Chemical Structure| 721-63-1

[ 721-63-1 ]

Ethyl 2-(4-(trifluoromethyl)phenyl)acetate

Similarity: 0.86

Chemical Structure| 62451-84-7

[ 62451-84-7 ]

Methyl 2-(3-(trifluoromethyl)phenyl)acetate

Similarity: 0.82

Chemical Structure| 1261553-60-9

[ 1261553-60-9 ]

Methyl 2-(4-methyl-3-(trifluoromethyl)phenyl)acetate

Similarity: 0.81

Chemical Structure| 577-62-8

[ 577-62-8 ]

Ethyl 2-(trifluoromethyl)benzoate

Similarity: 0.79

Chemical Structure| 1999-00-4

[ 1999-00-4 ]

Ethyl 3-(4-fluorophenyl)-3-oxopropanoate

Similarity: 0.79

Ketones

Chemical Structure| 1999-00-4

[ 1999-00-4 ]

Ethyl 3-(4-fluorophenyl)-3-oxopropanoate

Similarity: 0.79

Chemical Structure| 33166-77-7

[ 33166-77-7 ]

Ethyl 3-(3-fluorophenyl)-3-oxopropanoate

Similarity: 0.77

Chemical Structure| 94-02-0

[ 94-02-0 ]

Ethyl 3-oxo-3-phenylpropanoate

Similarity: 0.77

Chemical Structure| 51725-82-7

[ 51725-82-7 ]

Ethyl 3-oxo-3-(o-tolyl)propanoate

Similarity: 0.77

Chemical Structure| 27835-00-3

[ 27835-00-3 ]

Ethyl 3-oxo-3-(p-tolyl)propanoate

Similarity: 0.77

Trifluoromethyls

Chemical Structure| 721-63-1

[ 721-63-1 ]

Ethyl 2-(4-(trifluoromethyl)phenyl)acetate

Similarity: 0.86

Chemical Structure| 62451-84-7

[ 62451-84-7 ]

Methyl 2-(3-(trifluoromethyl)phenyl)acetate

Similarity: 0.82

Chemical Structure| 1261553-60-9

[ 1261553-60-9 ]

Methyl 2-(4-methyl-3-(trifluoromethyl)phenyl)acetate

Similarity: 0.81

Chemical Structure| 577-62-8

[ 577-62-8 ]

Ethyl 2-(trifluoromethyl)benzoate

Similarity: 0.79

Chemical Structure| 346603-63-2

[ 346603-63-2 ]

Methyl 2-methyl-3-(trifluoromethyl)benzoate

Similarity: 0.77