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[ CAS No. 1423-26-3 ] {[proInfo.proName]}

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Chemical Structure| 1423-26-3
Chemical Structure| 1423-26-3
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Product Details of [ 1423-26-3 ]

CAS No. :1423-26-3 MDL No. :MFCD00151854
Formula : C7H6BF3O2 Boiling Point : -
Linear Structure Formula :(CF3)(C6H4)B(OH)2 InChI Key :WOAORAPRPVIATR-UHFFFAOYSA-N
M.W : 189.93 Pubchem ID :2734388
Synonyms :
Chemical Name :(3-(Trifluoromethyl)phenyl)boronic acid

Calculated chemistry of [ 1423-26-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 41.27
TPSA : 40.46 ?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) : -6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.71
Log Po/w (WLOGP) : 1.54
Log Po/w (MLOGP) : 1.37
Log Po/w (SILICOS-IT) : 0.29
Consensus Log Po/w : 0.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.3
Solubility : 0.942 mg/ml ; 0.00496 mol/l
Class : Soluble
Log S (Ali) : -2.18
Solubility : 1.27 mg/ml ; 0.00668 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.18
Solubility : 1.26 mg/ml ; 0.00665 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 1423-26-3 ]

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 [ 1423-26-3 ]

* 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 [ 1423-26-3 ]

[ 1423-26-3 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 1423-26-3 ]
  • [ 342777-09-7 ]
  • [ 939-57-1 ]
  • (E)-3-[2-(3-Trifluoromethyl-benzyl)-phenyl]-acrylic acid [ No CAS ]
  • 2
  • [ 76-09-5 ]
  • [ 1423-26-3 ]
  • [ 325142-82-3 ]
YieldReaction ConditionsOperation in experiment
47% In toluene; at 20℃; for 2h; The title compound (47%, oil) was prepared from 3-trifluoromethylphenylboronic acid and pinacol. 1H NMR (300 MHz, CDCl3): delta 1.35 (s, 12H), 7.48 (t, 1H), 7.70 (d, 1H), 7.97 (d, 1H), 8.06 (bs, 1H).
  • 3
  • [ 35265-82-8 ]
  • [ 1423-26-3 ]
  • 2-chloro-6-methyl-4-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidine [ No CAS ]
YieldReaction ConditionsOperation in experiment
89% With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In water; toluene; for 2.0h;Heating / reflux; To a toluene (10 mL)-water (1 mL) mixed solution of <strong>[35265-82-8]2,4-dichloro-6-methylthieno[3,2-d]pyrimidine</strong> (1.00 g, 4.56 mmol) were added 3-(trifluoromethyl)benzeneboronic acid (0.87 g, 4.56 mmol), sodium carbonate (0.97 g, 9.13 mmol), and tetrakis(triphenylphosphine)palladium (0.10 g, 5 mol%), followed by heating under reflux under a nitrogen stream for 2 hours. After completion of the reaction, the reaction liquid was poured into water and extracted with ethyl acetate. The resulting extract solution was washed with water and brine and then the solvent was removed by evaporation. The residue was purified on a silica gel column (Kiesel gel 60 manufactured by MERCK, 10% AcOEt-Hex) to obtain 2-chloro-6-methyl-4-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidine (1.33 g, 89%). 1H-NMR (400MHz, CDCl3): 2.75(d, 3H, J=1.2Hz), 7.26(d, 1H, J=1.2Hz), 7.72(t, 1H, J=8.0Hz), 7.85(d, 1H, J=8.0Hz), 8.36(d, 1H, J=8.0Hz), 8.43(s, 1H). mp: 174-176C (dec.)
  • 4
  • [ 1005-38-5 ]
  • [ 1423-26-3 ]
  • [ 932046-86-1 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate;tetrakis(triphenylphosphine) palladium(0); In toluene; for 10h;Heating / reflux;Product distribution / selectivity; Example 11: 4-(3,3,4-Trimethyl-4-oxy-piperazin-1-yl)-6-(3-trifluoromethyl-phenyl)- pyrimidine-2-carbonitrile A: 2-Methylsulfanyl-6-(3-trifluoromethylphenyl)-pyrimidin-4-ylamine To a stirred solution of <strong>[1005-38-5]4-amino-6-chloro-2-methylthiopyrimidine</strong> (3.5 g) in toluene (45 ml.) under a nitrogen atmosphere was added, sequentially, 3-(trifluoro- methyl)phenylboronic acid (4.15 g), potassium carbonate (25 ml_, 2M) and tetrakis- (triphenylphosphine)palladium(O) (1.16 g). The mixture was heated to reflux for ten hours. Ethyl acetate (15OmL) was added and the mixture washed with water (2 x 100 ml_). Organic layer was separated, washed with saturated sodium chloride (100 ml_), dried over sodium sulphate and solvent was evaporated under reduced pressure to yield crude product. Purification by flash chromatography yielded product 2-methyl- sulfanyl-6-(3-trifluoromethyl-phenyl)-pyrimidin-4-ylamine (3.45 g) 1H NMR (CDCI3): delta 8.25 (s, 1 H), 8.19 (d, 1 H), 7.70 (d, 1 H), 7.58 (t, 1 H), 6.56 (s, 1 H), 4.92 (s, 2H), 2.61 (s, 3H). MS m/z: 286.3 (M+1 ).
With potassium carbonate;tetrakis(triphenylphosphine) palladium(0); In water; toluene; at 20℃;Heating / reflux;Product distribution / selectivity; To a stirred solution of <strong>[1005-38-5]4-amino-6-chloro-2-methylthiopyrimidine</strong> (3.5 g) in toluene (45 mL) under a nitrogen atmosphere was added, sequentially, 3-(trifluoromethyl)phenylboronic acid (4.15 g), potassium carbonate (25 mL, 2M) and tetrakis(triphenylphosphine)palladium(0) (1.16 g). The mixture was heated to reflux for ten hours. Ethyl acetate (150 mL) was added and the mixture washed with water (2.x.100 mL). Organic layer was separated, washed with saturated sodium chloride (100 mL), dried over sodium sulphate and solvent was evaporated under reduced pressure to yield crude product. Purification by flash chromatography yielded product 2-methylsulfanyl-6-(3-trifluoromethyl-phenyl)-pyrimidin-4-ylamine (3.45 g) 1H NMR (CDCl3): delta 8.25 (s, 1H), 8.19 (d, 1H), 7.70 (d, 1H), 7.58 (t, 1H), 6.56 (s, 1H), 4.92 (s, 2H), 2.61 (s, 3H). MS m/z: 286.3 (M+1).; A: 2-Methylsulfanyl-6-(3-trifluoromethylphenyl)-pyrimidin-4-ylamine To a stirred solution of <strong>[1005-38-5]4-amino-6-chloro-2-methylthiopyrimidine</strong> (3.5 g) in toluene (45 mL) under a nitrogen atmosphere was added, sequentially, (3-trifluoromethylphenyl)boronic acid (4.15 g), potassium carbonate (25 mL, 2M) and tetrakis(triphenylphosphine)palladium(0) (1.16 g). The mixture was heated to reflux for ten hours and stirred at room temperature over the weekend. Ethyl acetate (150 mL) was added and the mixture washed with water (2.x.100 mL). Organics were separated, washed with saturated sodium chloride (100 mL), dried over sodium sulphate and solvent was evaporated under reduced pressure to yield crude product. Purification by flash chromatography yielded product 2-methylsulfanyl-6-(3-trifluoromethyl-phenyl)-pyrimidin-4-ylamine (3.45 g) 1H NMR (CDCl3): 8.25 (s, 1H), 8.19 (d, 1H), 7.70 (d, 1H), 7.58 (t, 1H), 6.56 (s, 1H), 4.92 (s, 2H), 2.61 (s, 3H). MS m/z 286.3 (M+1).
  • 5
  • [ 363-52-0 ]
  • [ 1423-26-3 ]
  • [ 402564-35-6 ]
  • 6
  • [ 959992-62-2 ]
  • [ 1423-26-3 ]
  • [ 1303587-79-2 ]
YieldReaction ConditionsOperation in experiment
With caesium carbonate;tetrakis(triphenylphosphine) palladium(0); In 1,4-dioxane; water; at 50℃; 6-bromo-3,4-dihydro-2H-pyrido[3,2-b] [l ,4]oxazine (5; 2.0 g, 9.30 mmol), 3-(trifluromethyl)- phenylboronic acid (2.65 g, 1 3.95 mmol), Pd(Ph3)4 (21 5 mg, 0. 186 mmol) and CsCO3 (6.0 g, 18.6 mmol) were all dissolved in dioxane:H20 mixture (45 mL: l mL) and heated to 50 C overnight. Product peak seen by LCMS, but some starting material remained, added more boronic acid and stirred at 50 C overnight. The starting material peak was unchanged, cooled to room temp and some precipitates started to crash out. Diluted with water (40 mL), extracted with EtOAc (3 x 40 mL), washed with brine, dried over MgS04, filtered, concentrated and purified through I SCO silica column (0 to 100% EtOAc/pentanes) to collect mixed fractions of 6-(3-(trifluoromethyl)phenyl)-3,4-dihydro-2H-pyrido[3,2-b][ l ,4]oxazine (6) M S (ESI) calcd for C 14H1 1 F3N2O (m/z) 280.08, found 281 [M+H].
  • 7
  • [ 1303587-99-6 ]
  • [ 1423-26-3 ]
  • [ 1303588-00-2 ]
YieldReaction ConditionsOperation in experiment
52% With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In 1,4-dioxane; water; at 120℃; for 12h;Inert atmosphere; sealed tube; 2-Chloro-7,8-dihydro-6H-pyrimido[5,4-b][l,4]oxazine (68; 1.41 g, 8.22 mmol), 3- (trifluoromethyl)phenylboronic acid (1.87 g, 9.86 mmol), Pd(PPh3)4 (475 mg, 0.411 mmol), Na2C03 (2.09 g, 19.7 mmol) and dioxane/water(4:l, 35 ml) were added to a sealed tube and filled with nitrogen. Then the mixture was heated to 120 C for 12 hours. After cooling, CH2CI2 (100 mL) was added and the mixture was passed through a pad of Na2SO
  • 9
  • [ 1060812-84-1 ]
  • [ 1423-26-3 ]
  • C14H9F3N2 [ No CAS ]
  • 10
  • [ 52133-67-2 ]
  • [ 1423-26-3 ]
  • ethyl 2-(3-(trifluoromethyl)phenyl)-1H-pyrrole-3-carboxylate [ No CAS ]
  • 11
  • [ 120157-97-3 ]
  • [ 1423-26-3 ]
  • 2-(3'-(trifluoromethyl)-[1,1'-biphenyl]-4-yl)ethan-1-amine hydrochloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
56% General procedure: A mixture of N-boc-2-(4-bromophenyl)ethylamine, the desiredarylboronic acid (a-m) (1.2 equiv), tetrakis(triphenylphosphine)-palladium(0) (0.04 equiv), Na2CO3 (5 equiv) in degassed toluene/H2O (5/2) was refluxed for 18 h. The reaction mixture was filteredthrough Celite and concentrated in vacuo. The resulting residuewas dissolved in in EtOAc (200 mL), washed with H2O (200 mL 2) and brine (200 mL). The organic layer was dried with anhydrousNa2SO4 and concentrated in vacuo. The residue was purified by columnchromatography on SiO2.Using Method E, 13 (1.00?g, 3.3?mmol), 3-(trifluoromethyl)phenylboronic acid (0.76?g, 4.0?mmol), tetrakis(triphenylphosphine)palladium(0) (0.15?g, 0.1?mmol), Na2CO3 (1.77?g, 16.7?mmol) in toluene/H2O (33?ml/13.3?ml), followed by 4.0?M HCl in dioxane (2.50?ml, 10.0?mmol) gave 14a as a white solid (0.57?g, 56%): Rf?=?0.00 (EtOAc 9: acetone 1): 1H NMR (DMSO-d6, 400?MHz) delta 2.98-3.10 (m, NH3CH2CH2), 7.42 (d, J?=?8.2?Hz, 2 ArH), 7.69-7.74 (m, 4 ArH), 7.95-8.00 (m, 2 ArH), 8.31 (s, NH3); 13C NMR (DMSO-d6, 100?MHz) delta 33.0 (NCH2CH2), 123.4 (q, JC-F?=?3.9?Hz), 124.4 (q, JC-F?=?3.7?Hz), 124.7 (CF3, q, JC-F?=?270.9?Hz), 127.6, 129.9, 130.2 (q, JC-F?=?31.4?Hz), 130.5, 131.1, 137.4, 138.1, 141.4 (12 ArC).
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