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[ CAS No. 53764-99-1 ] {[proInfo.proName]}

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Chemical Structure| 53764-99-1
Chemical Structure| 53764-99-1
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Product Details of [ 53764-99-1 ]

CAS No. :53764-99-1 MDL No. :MFCD11849497
Formula : C11H9F3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :VOFWLZQTWRLBTR-UHFFFAOYSA-N
M.W : 230.18 Pubchem ID :18624099
Synonyms :
Chemical Name :4,4,4-Trifluoro-1-(m-tolyl)butane-1,3-dione

Calculated chemistry of [ 53764-99-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.27
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.61
TPSA : 34.14 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.94
Log Po/w (XLOGP3) : 3.12
Log Po/w (WLOGP) : 3.96
Log Po/w (MLOGP) : 2.1
Log Po/w (SILICOS-IT) : 3.48
Consensus Log Po/w : 2.92

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.25
Solubility : 0.131 mg/ml ; 0.000567 mol/l
Class : Soluble
Log S (Ali) : -3.51
Solubility : 0.0718 mg/ml ; 0.000312 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.98
Solubility : 0.0241 mg/ml ; 0.000105 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.43

Safety of [ 53764-99-1 ]

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 [ 53764-99-1 ]

* 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 [ 53764-99-1 ]
  • Downstream synthetic route of [ 53764-99-1 ]

[ 53764-99-1 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 400-38-4 ]
  • [ 585-74-0 ]
  • [ 53764-99-1 ]
YieldReaction ConditionsOperation in experiment
87% With sodium methylate In toluene for 4 h; Reflux To a solution of isopropyl 2,2,2-trifluoroacetate 10 (7.40g, 0.0474mol) in toluene (15 mL) was added and 3’-methylacetophenone 11 (6.36g, 0.0474mol) and cooled to 0°C, followed by dropwise addition Sodium methoxide (3.0g, 0.0616 mol) to the reaction mixture. The reaction mixture was heated to reflux. After stirring for 4 h, the reaction mixture was diluted with water (275 mL), brine (275 mL), EtOAc (500 mL). The aqueous layer was separated and extracted with EtOAc (200 mL x 4). The combined organic phases were washed with brine (500 mL x 1), dried over Na2SO4 and concentrated under vacuum. The crude product purified by flash column chromatography to give 4,4,4-trifluoro-1-(m-tolyl)butane-1,3-dione, 8 as a white solid (9.5g, 87percent yield). To a 500 mL round-bottomed flask containing ethyl acetate (20 mL) and water (16 mL) was added 4,4,4-trifluoro-1-(m-tolyl)butane-1,3-dione 8 (4.0g, 0.0174mol), the reaction mixture was cooled to 0°C and stirred for 15 min. 4-hydrazinobenzenesulfonamide hydrochloride7 (4.0g, 0.0214 mol) was added to the reaction mixture slowly. The reaction was refluxed for 8 h then cooled to rt. The solid precipitated on cooling was filtered, the filtered solid was washed with cold isopropyl alcohol (20mL X 2) to give the the impurity A 2 as white solid (5.15g) with an excellent yield of 92.0percent. 4-(5-(m-tolyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzenesulfonamide (2) 1H NMR (400 MHz, DMSO - d6) δ 7.94 – 7.79 (m, 2H), 7.60 – 7.45 (m, 4H), 7.21 (dd, J = 10.9, 5.1 Hz, 4H), 7.08 – 6.89 (m, 1H), 2.25 (s, 3H). 13C NMR(101 MHz, DMSO - d6) δ 145.82, 144.54, 142.86, 142.45, 141.59, 138.80, 130.57, 130.04, 129.18, 128.69, 127.31, 126.51, 121.86 (q, J = 265 Hz), 106.91, 21.42. 19F NMR (376 MHz, DMSO - d6) δ -60.77. HRMS m/z (M-H)-: 380.0695; calculated for C17H14F3N3O2S; 380.0686
Reference： [1] Bulletin of the Korean Chemical Society, 2019,
  • 2
  • [ 383-63-1 ]
  • [ 585-74-0 ]
  • [ 53764-99-1 ]
Reference： [1] Organic and Biomolecular Chemistry, 2016, vol. 14, # 5, p. 1531 - 1535
[2] Journal of Medicinal Chemistry, 1997, vol. 40, # 9, p. 1347 - 1365
[3] Bioorganic and Medicinal Chemistry Letters, 2004, vol. 14, # 2, p. 499 - 504
[4] Bioorganic and Medicinal Chemistry, 2018, vol. 26, # 12, p. 3406 - 3413
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