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[ CAS No. 72220-50-9 ] {[proInfo.proName]}

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Chemical Structure| 72220-50-9
Chemical Structure| 72220-50-9
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Product Details of [ 72220-50-9 ]

CAS No. :72220-50-9 MDL No. :MFCD00052352
Formula : C9H7F3O4 Boiling Point : -
Linear Structure Formula :- InChI Key :QHSBEEUEIRDHCD-UHFFFAOYSA-N
M.W : 236.14 Pubchem ID :697705
Synonyms :

Calculated chemistry of [ 72220-50-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 5
Num. H-bond acceptors : 7.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.2
TPSA : 55.76 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.7
Log Po/w (XLOGP3) : 2.44
Log Po/w (WLOGP) : 3.31
Log Po/w (MLOGP) : 1.24
Log Po/w (SILICOS-IT) : 1.73
Consensus Log Po/w : 2.08

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.79
Solubility : 0.384 mg/ml ; 0.00163 mol/l
Class : Soluble
Log S (Ali) : -3.25
Solubility : 0.132 mg/ml ; 0.000557 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.55
Solubility : 0.666 mg/ml ; 0.00282 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.83

Safety of [ 72220-50-9 ]

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 [ 72220-50-9 ]

* 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 [ 72220-50-9 ]

[ 72220-50-9 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 39634-98-5 ]
  • [ 72220-50-9 ]
  • [ 219685-60-6 ]
  • <i>N</i>-{4-[(3-chloro-4-hydroxy-benzoyl)-hydrazonomethyl]-2-methoxy-phenyl}-2-(4-trifluoromethoxy-phenoxy)-acetamide [ No CAS ]
  • 2
  • [ 72220-50-9 ]
  • 1-(1-ethylpropyl)piperazine [ No CAS ]
  • 1-[4-(1-ethyl-propyl)-piperazin-1-yl]-2-(4-trifluoromethoxy-phenoxy)-ethanone [ No CAS ]
  • 3
  • [ 72220-50-9 ]
  • [ 710328-09-9 ]
  • <i>N</i>-[4-methyl-2-(4-methyl-piperazin-1-yl)-quinolin-6-yl]-2-(4-trifluoromethoxy-phenoxy)-acetamide [ No CAS ]
  • 4
  • [ 72220-50-9 ]
  • [ 72220-51-0 ]
YieldReaction ConditionsOperation in experiment
With thionyl chloride;N,N-dimethyl-formamide; for 14h; Example 3; [0214] (4-Trifluoromethoxyphenoxy)-acetyl chloride: (4-Trifluoromethoxyphenoxy)- acetic acid (20.7 g, 88 mmol) was dissolved in thionyl chloride (100 mL). DMF (3 drops) was added to the solution. The solution was stirred for 14 hours. The thionyl chloride was removed in vacuo. The resulting oil was dissolved in dichloromethane, filtered through sodium sulfate and concentrate in vacuo to afford the title compound as a paste-like solid (21.8 g, 97% from the phenol) : MS (EI-GCMS) for C9H6C1F303: 254 (M+).
With oxalyl dichloride; N,N-dimethyl-formamide; In dichloromethane; at 20℃; for 3h; General procedure: To a stirred suspension of various carboxylic acid 4a, 4b, 6a and 8a (1.0 equiv) in CH2Cl2 (25 mL) was added oxalyl chloride (3.0 equiv) and a catalytic amount of DMF. After stirring at room temperature for 3 h, the reaction was concentrated under reduced pressure to afford a yellow oil crude acyl chloride. To a solution of methyl 2-(4-amino-2-fluorophenoxy)acetate 3a (1.0 equiv) in CH2Cl2(25 mL) was added Et3N (1.5 equiv), and this mixture was cooled to -5 C. Subsequently, the crude acyl chloride obtained above was added in dropwise at a rate to ensure that the temperature did not exceed 0 C. The solution was stirred for another 2 hrs at 25 C, then washed successively with 10% HCl (2 × 25 mL), 10% NaHCO3 (2 × 25 mL) and brine (2 × 20 mL). The organic layer was dried over anhydrous sodium sulfate, filtered and the solvent was then evaporated to give the impure amide which was recrystallized from ethanol to give the desired products as colorless crystals. To a solution of the obtained crystals (1.0 equiv)in 2:3:1 THF/MeOH/H2O (18 ml) was added LiOH·H2O (1.5 equiv). After stirring at room temperature for 4 h, the volatiles were removed under reduced pressure. The residue was acidified with 1N hydrochloric acid solution, and then filtered and the filter cake was washed with 5 mL of water, dried in vacuum to afford a white powder. Recrystallization from 75% EtOH gave the desired compounds 8-11 and 13-36 as colorless crystals.
  • 5
  • [ 771543-35-2 ]
  • [ 72220-50-9 ]
  • N-(cis-4-[(4-Methylquinolin-2-yl)amino]cyclohexyl}-2-[4-(trifluoromethoxy)phenoxy]-acetamide trifluoroacetate [ No CAS ]
YieldReaction ConditionsOperation in experiment
38% With N-ethyl-N,N-diisopropylamine; HATU; In N,N-dimethyl-formamide; Step A: Synthesis of N-[cis-4-[(4-methylquinolin-2-yl)amino]cyclohexyl)-2-[4-(trifluoromethoxy)phenoxy]-acetamide trifluoroacetate. To a solution of cis-N(4-methyl-quinolin-2-yl)-cyclohexane-1,4-diamine (25.5 mg, 0.1 mmol) in 0.5 mL DMF was added <strong>[72220-50-9]4-(trifluoromethoxy)phenoxyacetic acid</strong> (23.6 mg, 0.1 mmol), DIEA (0.026 mL, 0.15 mmol), and HATU (45.6 mg, 0.12 mmol). The reaction mixture was stirred overnight and then 0.5 mL of DMSO was added to the mixture. The compound was then subjected to purification by prep LCMS to yield N-{cis-4-[(4-methylquinolin-2-yl)amino]cyclohexyl}-2-[4-(trifluoromethoxy)phenoxy]-acetamide trifluoroacetate (22.3 mg, 38%) as a white solid. ESI MS m/e 474.4 M + H+; 1H NMR (400 MHz, DMSO-d6) delta 12.47 (s, 1 H), 9.25 (s, 1 H), 8.00-7.92 (m, 3 H), 7.80 (t, J = 7.2 Hz, 1 H), 7.53 (t, J = 8.0 Hz, 1 H), 7.31 (d, J = 8.8 Hz, 2 H), 7.04-7.01 (m, 3 H), 4.55 (s, 2 H), 4.06 (m, 1 H), 3.84 (m, 1 H), 2.69 (s, 3 H), 1.78-1.68 (m, 8 H).
  • 6
  • [ 2731-16-0 ]
  • [ 72220-50-9 ]
  • N-deacetyl-N-(4-trifluoromethoxyphenoxyacetyl)thiocolchicine [ No CAS ]
YieldReaction ConditionsOperation in experiment
With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In dichloromethane; at 20℃; for 20h; The reaction mixture of N-deacetylthiocolchicine (15 mg., 0.04 mmol), <strong>[72220-50-9]4-trifluoromethoxyphenoxyacetic acid</strong> (18 mg., 0.08 mmol), EDCI (25 mg, 0.13 mmol), DMAP (2 mg, 0.02 mmol) and dichloromethane (3 ml) was stirred at room temperature for 20 h. Then dichloromethane (20 ml) was added. Organic layer was washed with H2O, 5% Na2CO3 and brine, and then dried over MgSO4. After the solvent was removed under vaccum, the residue was separated by column chromatography (eluent: ethyl acetate and petroleum ether) to afford 17.9 mg N-Deacetyl-N-(4-trifluoromethosyphenoxyacetyl)thiocolchicine, mp 90-92 C. [0459] The chemical structure analysis was performed by 1HNMR (CDCl3, 600 MHz): delta 7.29 (d, 1H, Ar-H), 7.22 (s, 1H, Ar-H), 7.18 (m, 3H, Ar-H and NH), 7.06 (d, 1H, H12), 6.94 (d, 1H, H11), 6.55 (s, 1H, H4), 4.73 (m, 1H, H7), 4.42 (q, 2H, COCH2O), 3.95 (s, 3H, OCH3), 3.91 (s, 311, OCH3), 3.68 (s, 3H, OCH3), 2.43 (s, 3H, SCH3), 2.60-1.80 (m, 4H, H5,6).
  • 7
  • [ 867340-08-7 ]
  • [ 72220-50-9 ]
YieldReaction ConditionsOperation in experiment
With trifluoroacetic acid; for 3h; Example 2; [0213] (4-Trifluoromethoxyphenoxy)-acetic acid: TFA (80 mL) was added to (4- trifluoromethoxyphenoxy) -acetic acid tert-butyl ester (25.8 g, 88 mmol). The mixture was stirred for three hours. The TFA was removed in vacuo affording the title compound as a white solid: MS (ESI-LCMS) for C9H6F304: 235 (M-H-).
  • 8
  • [ 710328-51-1 ]
  • [ 72220-50-9 ]
  • N-[4-methyl-2-(4-pyrrolidin-1-yl-piperidin-1-yl)-quinazolin-6-yl]-2-(4-trifluoromethoxy-phenoxy)-acetamide [ No CAS ]
  • 9
  • [ 1374567-80-2 ]
  • [ 72220-50-9 ]
  • [ 1026498-25-8 ]
  • 10
  • [ 1374567-81-3 ]
  • [ 72220-50-9 ]
  • [ 1374567-35-7 ]
  • 11
  • [ 1374567-95-9 ]
  • [ 72220-50-9 ]
  • [ 1374567-29-9 ]
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