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Chemistry
Organic Building Blocks
Aryls
(4-Chloro-3-fluorophenyl)methanamine
Chemistry
Organic Building Blocks
Aryls
Amines Chlorides Fluorinated Building Blocks Benzene Compounds

[ CAS No. 72235-58-6 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
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Quality Control of [ 72235-58-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 72235-58-6 ]

SDS Specification
Alternatived Products of [ 72235-58-6 ]

Product Details of [ 72235-58-6 ]

CAS No. :72235-58-6 MDL No. :MFCD04116008
Formula : C7H7ClFN Boiling Point : -
Linear Structure Formula :- InChI Key :HSNPBYKCCNMQNA-UHFFFAOYSA-N
M.W : 159.59 Pubchem ID :2757541
Synonyms :

Calculated chemistry of [ 72235-58-6 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.08
TPSA : 26.02 Ų

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) : -5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.76
Log Po/w (XLOGP3) : 1.96
Log Po/w (WLOGP) : 2.21
Log Po/w (MLOGP) : 2.57
Log Po/w (SILICOS-IT) : 2.5
Consensus Log Po/w : 2.2

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.44
Solubility : 0.576 mg/ml ; 0.00361 mol/l
Class : Soluble
Log S (Ali) : -2.13
Solubility : 1.18 mg/ml ; 0.00739 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.33
Solubility : 0.0753 mg/ml ; 0.000472 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.28

Safety of [ 72235-58-6 ]

Signal Word:Danger Class:8
Precautionary Statements:P501-P210-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405 UN#:2735
Hazard Statements:H314-H227 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 72235-58-6 ]

* 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 [ 72235-58-6 ]

[ 72235-58-6 ] Synthesis Path-Downstream   1~45

  • 1
  • [ 72235-58-6 ]
  • [ 4023-34-1 ]
  • [ 1163126-64-4 ]
YieldReaction ConditionsOperation in experiment
With triethylamine; In dichloromethane; for 18h; Step A. Cvclopropanecarboxylic acid 4-chloro-3-fluoro-benzylamide To a solution of 4-chloro-3-fluorobenzyl amine (232 mg, 1 .5 mmol) in 7 ml. CH2CI2 was added cyclopropane carbonyl chloride (146 mul_, 1.6 mmol).After a few minutes, triethylamine (222 mul_, 1.6 mmol) was added and the resulting mixture was stirred for 18 h. The resulting mixture was washed (H2O), dried (MgSO4) and concentrated. The resulting oil was purified by PTLC to yield the title compound as a white solid.MS (ESI): mass calculated for C11H11CIFNO, 227.66; m/z measured,228.1 [M+H]+1H NMR (CDCI3): 7.36-7.33 (m, 1 H), 7.10-7.07 (m, 1 H), 7.02-7.01 (m,1 H), 5.93 (bs, 1 H), 4.43 (d, J = 6.0, 2H), 1.39-1.34 (m, 1 H), 1 .03-1 .01 (m, 2H), 0.80-0.76 (m, 2H).
Reference： [1]Patent: WO2009/79597,2009,A1 .Location in patent: Page/Page column 135
  • 2
  • [ 1068607-13-5 ]
  • [ 72235-58-6 ]
  • [ 1068607-42-0 ]
Reference： [1]Bioorganic and Medicinal Chemistry Letters,2009,vol. 19,p. 2048 - 2052
  • 3
  • [ 72235-58-6 ]
  • [ 703-82-2 ]
  • [ 19544-43-5 ]
  • [ 1216939-54-6 ]
YieldReaction ConditionsOperation in experiment
9.2% In toluene; at 150℃; for 24h;Sealed tube; Multicomponent reactionAlpha-benzylsuccinic anhydride 10 (850 mg, 4.5 mmol) , aldehyde 3 (1 mmol) and amine 11 (1 mmol) in toluene (16 mL) were heated to 150 C in a sealed tube for 24 hours. After cooled to room temperature, the solution was concentrated in vacuo. Purification on silica gel (ethyl acetate: methanol = 9:1 to 1 :1) yielded MCR-product 12 as a diastereoisomeric mixture (210.3 mg, 9.20 %).
Reference： [1]Patent: WO2010/28862,2010,A1 .Location in patent: Page/Page column 58-59
  • 4
  • [ 72235-58-6 ]
  • [ 703-82-2 ]
  • [ 1216939-60-4 ]
  • [ 1216939-57-9 ]
YieldReaction ConditionsOperation in experiment
2.11% Multicomponent reaction First, aldehyde 3 (646.6 mg, 3.6 mmol) and amine 11 (478.8 mg, 3 mmol) were condensed in 3 mL trimethylorthoformiate for 10 hours at room temperature. Then, the solvent was removed in vacuo and the residue was solved in 25 mL o-xylene. Afterwards, succinic anhydride 15 (850 mg, 4.5 mmol) was added and the mixture was heated to 150 C for 24 hours under Dean-Stark conditions. After cooled to room temperature, the solution was concentrated in vacuo. Purification on silica gel (ethyl acetate: methanol = 9:1 -> 1 :1) yielded MCR-product 16 as a diastereoisomeric mixture (33.9 mg, 2.11 %).
Reference： [1]Patent: WO2010/28862,2010,A1 .Location in patent: Page/Page column 61-63
  • 6
  • [ 72235-58-6 ]
  • [ 1227946-80-6 ]
  • [ 1227946-45-3 ]
YieldReaction ConditionsOperation in experiment
35% With 2-chloro-1,3-dimethylimidazolinium chloride; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20℃; Example 7; 3- [5,6-Bis(methyloxy)-2-pyridinyll -N- [(4-chloro-3-fluorophenvDmethyll -2,4-dioxo-l ,2,3,4- tetrahvdrothieno[3,2-</|pyrimidine-6-carboxamideTo a mixture of 3-[5,6-bis(methyloxy)-2-pyridinyl]-2,4-dioxo- 1,2,3,4- tetrahydrothieno[3,2-d]pyrimidine-6-carboxylic acid (Id, 87 mg, 0.25 mmol), [(4-chloro-3- fluorophenyl)methyl] amine (59.8 mg, 0.375 mmol), and 2-chloro-l,3-dimethylimidazolinium chloride (63.4 mg, 0.375 mmol) in N,N-dimethylformamide (DMF) (2.00 ml) was added DIEA (0.065 ml, 0.375 mmol). The mixture was stirred at room temperature overnight and purified by reversed-phase HPLC to provide 3-[5,6-bis(methyloxy)-2-pyridinyl]-N-[(4-chloro-3- fluorophenyl)methyl]-2,4-dioxo- 1 ,2,3,4-tetrahydrothieno[3,2-<i]pyrimidme-6-carboxamide. (43 mg, 35%); MS(ES+) m/e 491 (MH+); IH NMR (400 MHz, OMSO-d6) delta ppm 3.80 (s, 3 H) 3.85 (s, 3 H) 4.48 (d, J=5.81 Hz, 2 H) 7.03 (d, J=8.08 Hz, 1 H) 7.21 (dd, J=8.21, 1.39 Hz, 1 H) 7.38 (dd, J=10.36, 1.77 Hz, 1 H) 7.45 (d, J=8.34 Hz, 1 H) 7.58 (t, J=8.08 Hz, 1 H) 7.68 (s, 1 H) 9.63 (t, J=5.94 Hz, 1 H) 12.28 (s, 1 H).
Reference： [1]Patent: WO2010/59555,2010,A1 .Location in patent: Page/Page column 20
  • 7
  • [ 72235-58-6 ]
  • [ 1227936-91-5 ]
  • [ 1227936-62-0 ]
YieldReaction ConditionsOperation in experiment
52% 3b) 3- [5,6-bis(methyloxy)-2-pyridinyll -N- [(4-chloro-3-fluorophenyl)methyll -2,4-dioxo-l ,2,3,4- tetrahydro-7-quinazolinecarboxamide; To a solution of 3-[5,6-bis(methyloxy)-2-pyridinyl]-2,4-dioxo-l,2,3,4-tetrahydro-7- quinazolinecarboxylic acid (3a, 86 mg, 0.25 mmol) in N,N-Dimethylformamide (DMF) (1667 mul) was added DIEA (87 mul, 0.500 mmol) and HATU (190 mg, 0.500 mmol). The mixture was stirred at room temperature for Ih, then <strong>[72235-58-6][(4-chloro-3-fluorophenyl)methyl]amine</strong> (80 mg, 0.500 mmol) was added. The mixture was stirred at room temperature overnight and purified by reversed-phase HPLC to provide 3-[5,6-bis(methyloxy)-2-pyridinyl]-N-[(4-chloro-3-fluorophenyl)methyl]-2,4- dioxo-l,2,3,4-tetrahydro-7-quinazolinecarboxamide (3b). (63 mg, 52%); MS(ES+) m/e 485(MH+); IH NMR (400 MHz, OMSO-d6) delta ppm 3.80 (s, 3 H) 3.86 (s, 3 H) 4.50 (d, J=5.81 Hz, 2 H) 7.05 (d, J=8.08 Hz, 1 H) 7.22 (dd, J=8.21, 1.39 Hz, 1 H) 7.38 (dd, J=10.61, 1.77 Hz, 1 H) 7.46 (d, J=8.34 Hz, 1 H) 7.57 (t, J=8.08 Hz, 1 H) 7.68 (d, J=I.26 Hz, 2 H) 8.03 (d, J=8.34 Hz, 1 H) 9.39 (t, J=5.94 Hz, 1 H) 11.75 (s, I H).
Reference： [1]Patent: WO2010/59549,2010,A1 .Location in patent: Page/Page column 32
  • 8
  • [ 72235-58-6 ]
  • [ 24424-99-5 ]
  • [ 1354355-48-8 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In acetonitrile; at 20℃; [0175] Step 2: To a solution of <strong>[72235-58-6](4-chloro-3-fluorophenyl)methanamine</strong> 15-2 (320 mg, 2.0 mmol) in acetonitrile (5 mL) at 0 C was added Boc anhydride 21-4 (458 mg, 2.1 mmol) and K2C03 (303 mg, 2.2 mmol) ,and the mixture was stirred overnight at room temperature. The mixture was filtered, evaporated with rotavap, and redistributed between ethyl acetate and 5 % aqueous Na2C03 solution. Then the organic phase was dried over Na2S04 and concentrated with rotavap. The residue was subjected to column chromatography with 1 : 1 ethylacetate/hexanes as eluent to give tert-butyl 4-chloro-3-fluorobenzylcarbamate 21-5 as an oil.
Reference： [1]Patent: WO2012/3189,2012,A1 .Location in patent: Page/Page column 81-82
  • 9
  • [ 72235-58-6 ]
  • [ 579476-63-4 ]
  • [ 1354355-37-5 ]
YieldReaction ConditionsOperation in experiment
With potassium phosphate;tetrakis(triphenylphosphine) palladium(0); In 1,4-dioxane; water; at 96℃;Inert atmosphere; Example 6N-(3-fluoro-4-(2-methylpyridin-4-yl)benzyl)-4-(pyrimidin-5-yl)benzamide (15) Compound 15[0167] Step 1 : A mixture of (2-methylpyridin-4-yl)boronic acid 15-1 (822 mg, 6.2 mmol), <strong>[72235-58-6](4-chloro-3-fluorophenyl)methanamine</strong> 15-2 (798 mg, 5.00 mmol), Pd(PPh3)4 (173 mg, 0.15 mmol) and K3P04 (1.59 g, 7.50 mmol) in dioxane (10 mL) and water (1 mL) was stirred at 96 C under argon overnight. After cooling to room temperature, the mixture was filtered through celite, washed with ethyl acetate, and dried with Na2S04. The filtrate was concentrated by rotavap and the residue subjected to silica gel column chromatography with 6% ammonia- saturated methanol in dichloromethane as eluent to give (3-fluoro-4-(2-methylpyridin-4- yl)phenyl)methanamine 15-3 as an oil.
Reference： [1]Patent: WO2012/3189,2012,A1 .Location in patent: Page/Page column 77-78
  • 10
  • [ 72235-58-6 ]
  • [ 579476-63-4 ]
  • [ 1354353-53-9 ]
Reference： [1]Patent: WO2012/3189,2012,A1
  • 11
  • [ 72235-58-6 ]
  • [ 1354355-49-9 ]
Reference： [1]Patent: WO2012/3189,2012,A1
  • 12
  • [ 72235-58-6 ]
  • [ 1354355-52-4 ]
Reference： [1]Patent: WO2012/3189,2012,A1
  • 13
  • [ 72235-58-6 ]
  • [ 1354353-66-4 ]
Reference： [1]Patent: WO2012/3189,2012,A1
  • 14
  • [ 72235-58-6 ]
  • [ 1063733-11-8 ]
  • [ 1063730-33-5 ]
YieldReaction ConditionsOperation in experiment
4-[(2,4-Dimethoxybenzyl)(l,3-thiazol-2-yl)amino]sulfonyl}-3-fluorobenzoic acid (Preparation 10, 75mg, 0.166mmol, leq), Et3N (36mg, 0.36mmol, 2.2eq), 2-(lH-benzotriazol- l-yl)-l,l,l,3,tetramethyluronium tetrafluoroborate (TBTU, 66mg, 0.206mmol, 1.24eq) and A- <n="156"/>chloro-3-fluorobenzylamine (48mg, 0.301mmol, 1.81eq) were combined in THF (3ml) and the reaction mixture stirred at room temperature for 18 hours. The solvent was evaporated and the residue dissolved in DCM:TFA (2ml: 2ml), the reaction mixture was stirred at room temperature for 2 hours. Water (4ml) was added and the mixture was passed through a phase separation cartridge. The DCM was collected, washed with saturated sodium hydrogen carbonate, dried over sodium sulphate, filtered and evaporated in vacuo. The crude material was triturated with DCM then purified further by preparative HPLC to yield the title compound.[0358] LCMS Rt= 3.14-3.18 min. MS m/z 443 [MH]+
Reference： [1]Patent: WO2008/118758,2008,A1 .Location in patent: Page/Page column 154-155
  • 15
  • [ 72235-58-6 ]
  • [ 119072-55-8 ]
  • C8H12O4 [ No CAS ]
  • [ 1449420-75-0 ]
YieldReaction ConditionsOperation in experiment
In ethanol; at 60 - 65℃; for 12h; General procedure: Oxo ester 11-15 (10 mmol) was dissolved in THF(50 ml). Solution of LiOH·H2O (15 mmol) in 20 ml of water was addeddropwise at 5-10 C. After stirring at room temperature (3-8 h, TLCcontrol) the mixture was concentrated to approximately quarter of volume,diluted with 50 ml of water and washed with Et2O (3×30 ml). The waterlayer was acidified with 5% H2SO4 to pH 5, the product was extracted withEt2O (3×30 ml), dried over Na2SO4 and concentrated in vacuo. The crudeoxo acids were unstable and were immediately processed further. Primaryamine (0.55 mmol) and oxo acid (0.50 mmol) were dissolved in EtOH(3.0 ml). Isocyanide (0.55 mmol) was added and the reaction mixture wasstirred at 60-65 C for 12 h, then evaporated in vacuo. The residue was dissolvedin EtOAc (3 ml) and treated with 5 ml of saturated aqueous NaHCO3,the organic layer was separated, the aqueous one was extracted with EtOAc(2×2 ml). The combined organic extracts were washed with water (2×5 ml),dried over Na2SO4 and concentrated in vacuo. The residue was treated with10% EtOAc in Et2O (to cause crystallization of the product), or purifiedby chromatography (silica gel, EtOAc-hexane, 1 : 20 1 : 10). For characteristicsof the products, see Online Supplementary Materials.
Reference： [1]Mendeleev Communications,2013,vol. 23,p. 233 - 234
  • 16
  • [ 72235-58-6 ]
  • C15H15N3O5 [ No CAS ]
  • C22H20ClFN4O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; HATU; In N,N-dimethyl-formamide; at 20℃; Step 3: Intermediate 201 OB (50 mg, 0.16 mmol) is dissolved in DMF (2.0 ml_), then diisopropylethylamine (1 10 muIota_, 0.63 mmol, 4.0 eq) and <strong>[72235-58-6]4-chloro-3-fluorobenzylamine</strong> ( Oakwood) (30 mg, 0.19 mmol, 1 .2 eq) are added followed by HATU (78 mg, 0.21 mmol, 1 .2 eq) and the reaction mixture is stirred at RT. Following completion of the reaction, the solution is filtered and purified by preparative HPLC to provide compound 2010 (tR: 1 .71 , (M+H)+: 459.2/461 .2).
Reference： [1]Patent: WO2013/152063,2013,A1 .Location in patent: Page/Page column 43-44
  • 17
  • [ 72235-58-6 ]
  • N-isopropyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-amine [ No CAS ]
  • [ 530-62-1 ]
  • [ 1610517-82-2 ]
Reference： [1]Bioorganic and Medicinal Chemistry Letters,2014,vol. 24,p. 2635 - 2639
  • 18
  • [ 141-84-4 ]
  • [ 436088-45-8 ]
  • [ 72235-58-6 ]
  • (Z)-4-(5-((2-(4-chloro-3-fluorobenzylamino)-4-oxothiazol-5(4H)-ylidene)methyl)furan-2-yl)-2-hydroxybenzoic acid [ No CAS ]
Reference： [1]Antimicrobial Agents and Chemotherapy,2014,vol. 58,p. 3043 - 3052
  • 19
  • [ 72235-58-6 ]
  • [ 1616340-76-1 ]
  • [ 1616342-27-8 ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; HATU; In acetonitrile; at 20℃; for 1h; Example 26 Preparation of Compound 26 (2S,5R,13aS)-N-(4-chloro-3-fluoroto octahydro-2,5-meth nopyri.do[1 ^2':4,5]pyrazino[2J.-bj[l ,3joxazepme-l -carboxamide Steps 1 and 2 15~B (41 mg, 0.13 mmoi) was treated with acetonitrile (1 ml.), (4- chloro-3-fluorophenyl)methanamine (40 mg, 0.25 mmol), HATU (60 mg, 0.16 mmol), and Nu,Nu-diisopropyfethylamine (28 mg, 0.22 mmol). The reaction mixture was stirred at room temperature for one hour and magnesium bromide (48 mg, 0.26 mmol) was added. The mixture was sealed and heated to 50 C. After 60 minutes, the reaction mixture was quenched with 0.2M HCl (aq), diluted with brine, and thrice extracted into DCM. HPLC purification 0.1% TFA) afforded Compound 26. 1H- NMR (400 MHz, Chloroform-d) delta 10.41 (s, Hi), 8.30 (s, I Hi.7,24 (t, J = 6.1 Hz, H), 7.13 - 6.90 (m, 2H), 5.30 (dd, J = 9.1, 3.2 Hz, 1H), 5.22 (s, 1H), 4.61 (s, lH), 4.51 (s, 2H), 4.20 (d, J = 9.4 Hz, Hi).3.95 id. J = 12,0 Hz, 1H), 2.11 - 1.90 (m, 4H), 1.90 - 1.76 (m, 1H), 1.53 (d, J = 12.2 Hz, 1H). LCMS-ESI+ ( /z): [M+H] calculated for C21H19CIF 3O5: 448.11; found: 448.2.
Reference： [1]Patent: WO2014/100323,2014,A1 .Location in patent: Page/Page column 72-73
  • 20
  • [ 72235-58-6 ]
  • [ 1624255-71-5 ]
  • [ 1624256-08-1 ]
Reference： [1]ChemMedChem,2014,vol. 9,p. 1704 - 1724
  • 21
  • [ 1020-31-1 ]
  • [ 72235-58-6 ]
  • 5,7-di-tert-butyl-2-(4-chloro-3-fluorophenyl)benzo[d]oxazole [ No CAS ]
Reference： [1]Advanced Synthesis and Catalysis,2015,vol. 357,p. 2924 - 2930
  • 22
  • [ 72235-58-6 ]
  • 3-amino-5-((4-chloro-3-fluorobenzyl)amino)-1H-pyrazole-4-carbonitrile [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2015,vol. 58,p. 7140 - 7163
  • 23
  • [ 72235-58-6 ]
  • 2-((4-chloro-3-fluorobenzyl)amino)-7-oxo-5-propyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2015,vol. 58,p. 7140 - 7163
  • 24
  • [ 72235-58-6 ]
  • [ 5147-80-8 ]
  • C12H9ClFN3S [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2015,vol. 58,p. 7140 - 7163
  • 25
  • [ 72235-58-6 ]
  • [ 89-77-0 ]
  • 2-amino-4-chloro-N-(4-chloro-3-fluorobenzyl)benzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
1 g With 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; triethylamine; In dichloromethane; ethyl acetate; at 20 - 30℃;Inert atmosphere; 2-Amino-4-chlorobenzoic acid (0.50 g; 2.9 mmol), 15 ml of dry DCM, and TEA (1.63 ml; 11.6 mmol) were placed in a reaction flask under nitrogen. 4-Chloro-3-fluorobenzylamine (0.55 ml; 4.4 mmol) was added slowly and then T3P (3.4 ml; 5.8 mmol; 50 % in EtOAc) was added keeping the temperature below 30 C. The mixture was stirred at rt overnight. DCM was added and the mixture was washed twice with water. The organic phase was. dried with a phase separator and concentrated under reduced pressure to yield 1.0 g of crude product. LC-MS (ES) [M+H]+: 313.0.
Reference： [1]Patent: WO2015/169999,2015,A1 .Location in patent: Page/Page column 121
  • 26
  • [ 72235-58-6 ]
  • 7-chloro-3-(4-chloro-3-fluorobenzyl)-1-((3-methyloxetan-3-yl)methyl)quinazoline-2,4(1H,3H)-dione [ No CAS ]
Reference： [1]Patent: WO2015/169999,2015,A1
  • 27
  • [ 72235-58-6 ]
  • 7-chloro-3-(4-chloro-3-fluorobenzyl)quinazoline-2,4(1H,3H)-dione [ No CAS ]
Reference： [1]Patent: WO2015/169999,2015,A1
  • 28
  • [ 72235-58-6 ]
  • 7-chloro-3-(4-chloro-3-fluorobenzyl)-1-(2-hydroxy-2-methylpropyl)quinazollne-2,4(1H,3H)-dione [ No CAS ]
Reference： [1]Patent: WO2015/169999,2015,A1
  • 29
  • [ 72235-58-6 ]
  • C17H15Cl2FN2O3 [ No CAS ]
Reference： [1]Patent: WO2015/169999,2015,A1
  • 30
  • [ 110-65-6 ]
  • [ 72235-58-6 ]
  • N-(3-fluoro-4-chlorobenzyl)pyrrole [ No CAS ]
Reference： [1]ChemSusChem,2016,vol. 9,p. 2321 - 2325
  • 31
  • [ 72235-58-6 ]
  • [ 141109-47-9 ]
  • N<SUP>1</SUP>-(4-chloro-3-fluorobenzyl)-N<SUP>2</SUP>,N<SUP>2</SUP>-diisopropyloxalamide [ No CAS ]
Reference： [1]Organic Letters,2016,vol. 18,p. 5998 - 6001
  • 32
  • [ 72235-58-6 ]
  • 6-chloro-7-fluoroisoquinolin-3-ol [ No CAS ]
Reference： [1]Patent: WO2017/69980,2017,A1
  • 33
  • [ 72235-58-6 ]
  • 6-chloro-7-fluoroisoquinolin-3-yl trifluoromethanesulfonate [ No CAS ]
Reference： [1]Patent: WO2017/69980,2017,A1
  • 34
  • [ 72235-58-6 ]
  • (R)-N-(6-chloro-7-fluoroisoquinolin-3-yl)-4H-1‘-azaspiro[isoxazole-5,3‘-bicyclo[2.2.2]octan]-3-amine hydrochloride [ No CAS ]
Reference： [1]Patent: WO2017/69980,2017,A1
  • 35
  • [ 72235-58-6 ]
  • [ 89-91-8 ]
  • N-(4-chloro-3-fluorobenzyl)-2,2-dimethoxyacetamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
at 140℃; for 1h;Microwave irradiation; j00471j A mixture of<strong>[72235-58-6](4-chloro-3-fluorophenyl)methanamine</strong> (2.0 g, 12.5 mmol) and methyl 2,2- dimethoxyacetate (3.4 g, 25.1 mmol) was stirred at 140 C for 1 hour in microwave. On completion, the reaction was diluted with dichloromethane (200 mL) and concentrated under reduced pressure togive compound B-100 (4.9 g, crude) as a yellow gum. LCMS (B): tR = 0.665 mm., (ES) mlz (M+H)=262.0.
Reference： [1]Patent: WO2017/69980,2017,A1 .Location in patent: Paragraph 00470; 00471
  • 36
  • [ 72235-58-6 ]
  • [ 6326-83-6 ]
  • C10H7ClFNOS2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylamine; In 1,2-dimethoxyethane; at 90℃; for 0.166667h;Microwave irradiation; Inert atmosphere; General procedure: To a solution of bis(carboxymethyl)trithiocarbonate (0.22 mmol) in DME (1.0 mL) were added TEA (0.22 mmol) andthe opportune amine (0.22 mmol). The reaction mixture was heated at 90C for 10 min undermicrowave irradiation. After this time, the aldehyde 6 (0.22 mmol) was added, and the mixturewas heated at 110C for 5 min under microwave irradiation. The reaction mixture was evaporatedto dryness and the residue was additioned with MeOH and a drop of HCl 2N; the finalrhodanine derivatives were obtained as a pure precipitate, isolated by filtration, washed withwater and hexane, and finally dried under high vacuum. (Z)-4-(5-((3-(4-fluorophenethyl)-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)furan-2-yl)-2-hydroxybenzoic acid (9a). (yield: 30%); Yellow solid. Mp = 292C (decomposition),
Reference： [1]PLoS ONE,2018,vol. 13
  • 37
  • [ 72235-58-6 ]
  • C13H11BrClFN2 [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2019,vol. 62,p. 234 - 246
  • 38
  • [ 72235-58-6 ]
  • 4-bromo-1-(4-chloro-3-fluorobenzyl)-1H-benzotriazole [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2019,vol. 62,p. 234 - 246
  • 39
  • [ 72235-58-6 ]
  • [ 886762-70-5 ]
  • C13H9BrClFN2O2 [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2019,vol. 62,p. 234 - 246
  • 40
  • [ 72235-58-6 ]
  • [ 4755-77-5 ]
  • ethyl 2-(4-chloro-3-fluorobenzylamino)-2-oxoacetate [ No CAS ]
YieldReaction ConditionsOperation in experiment
82% With pyridine; In dichloromethane; at 20℃;Cooling with ice; To a solution of <strong>[72235-58-6]4-chloro-3-fluorobenzylamine</strong> (225 muIota_, 1 .83 mmol) and pyridine (296 muIota_, 3.66 mmol) in dichloromethane (5 ml), ethyl 2-chloro-2-oxoacetate (215 1 .92 mmol) was added dropwise over an ice bath. The solution was removed from the ice bath after 10 minutes and left to warm to room temperature. The reaction mixture was diluted with ethyl acetate, washed with 0.2 N HCI (2x) and saturated NaHC03 (1 x), dried with MgS04, filtered and concentrated in vacuo to give 0.3878 g (82% yield) of ethyl 2-(4-chloro-3- fluorobenzylamino)-2-oxoacetate as a white solid. H NMR (CDCI3, 400 MHz) delta 7.45 (s, 1 H), 7.36 (t, J=7.96 Hz, 1 H), 7.09 (d, J=9.6 Hz, 1 H), 7.02 (d, J=8.3 Hz, 1 H), 4.48 (d, J=6.4 Hz, 2H), 4.35 (q, J=6.9 Hz, 2H), 1.38 (t, J=6.9 Hz, 3H). To a solution of ethyl 2-(4-chloro-3- fluorobenzylamino)-2-oxoacetate (1 19.7 mg, 0.461 mmol) in ethanol (6 ml), 50% hydrazine hydrate (57 muIota_) was added dropwise. The reaction was stirred overnight at room (0128) temperature. The product was filtered from the mixture and dried in vacuo, providing 59.0 mg of A/-(4-chloro-3-fluorobenzyl)-2-hydrazinyl-2-oxoacetamide as a white solid (52% yield). H NMR (DMSO-Qf6, 400 MHz) delta 10.02 (s, 1 H), 9.30 (t, J=6.4 Hz, 1 H), 7.49 (t, J=8.24 Hz, 1 H), 7.24 (dd, J=1 .8, 10.5 Hz, 1 H), 7.08 (dd, J=1.36, 8.24Hz, 1 H), 4.51 (s, 2H), 4.27 (d, J=6.4 Hz, 2H); 3C NMR (DMSO-af6, 100 MHz) delta 160.54, 158.74, 158.40, 156.29, 141 .29, 141 .23, 130.99, 125.08, 125.05, 1 18.36, 1 18.19, 1 16.31 , 1 16.10, 41 .86.
Reference： [1]Patent: WO2019/23526,2019,A1 .Location in patent: Paragraph 00103-00104
  • 41
  • [ 72235-58-6 ]
  • [ 98408-17-4 ]
  • 9-(4-chloro-3-fluorobenzyl)-1,3-dimethyl-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione [ No CAS ]
YieldReaction ConditionsOperation in experiment
53% In propan-1-ol; at 160℃; under 7500.75 Torr; for 1h;Microwave irradiation; Sealed tube; General procedure: A mixture of 0.55mmol of 8-bromo-7-(2-bromoethyl)theophylline 7a or 8-bromo-7-(3-chloropropyl)theophylline 7b or 8-bromo-7-(4-bromobutyl)theophylline 7c, 1.1mmol of appropriate aromatic amine, 1,6 mmol of TEBA and 1.00ml of propanol was heated in closed vessels in microwave oven (300 Watt, Power Max Off, 160C, 10bar) for 1h. The solvent was removed and the residue was treated with ethanol. The products were purified by crystallization from ethanol or flash column chromatography over silica gel with CH2Cl2 : MeOH (100 : 0 to 80 : 20). The precipitate was filtered off and dried.
Reference： [1]Bioorganic and Medicinal Chemistry,2019,vol. 27,p. 1195 - 1210
  • 42
  • [ 72235-58-6 ]
  • (S)-2,5-dioxopyrrolidin-1-yl (4-(2-(4-chloro-3-fluorophenoxy)acetamido)-3-hydroxybicyclo[2.2.2 ]octan-1-yl)carbamate [ No CAS ]
  • 2-(4-chloro-3-fluorophenoxy)-N-[(2S)-4-([(4-chloro-3-fluorophenyl)methyl]carbamoyl}amino)-2-hydroxybicyclo[2.2.2]octan-1-yl]acetamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
35% With triethylamine; In N,N-dimethyl-formamide; at 50℃; for 3h; A mixture of Example 477A (61.7 mg, 0.128 mmol), (4-chloro-3- fluorophenyl)methanamine (0.019 mL, 0.153 mmol), and triethylamine (0.021 mL, 0.153 mmol) in N,N-dimethylformamide (1.5 mL) was heated at 50 C for 3 hrs. After cooling, the reaction mixture was treated with brine and extracted with ethyl acetate (2x). The combined organic layers were dried over MgSO/t, filtered, and concentrated. The residue was purified by reverse- phase HPLC (see protocol in Example 112D) to provide the title compound (23.7 mg, 35%).JH NMR (400 MHz, DMSO-<) delta ppm 7.50 (dt, J = 14.5, 8.4 Hz, 2H), 7.26 - 7.15 (m, 2H), 7.11 - 7.00 (m, 2H), 6.83 (ddd, J = 8.9, 2.8, 1.1 Hz, 1H), 6.18 (t, J = 6.1 Hz, 1H), 5.74 (s, 1H), 5.02 (d, J = 4.4 Hz, 1H), 4.46 (s, 2H), 4.14 (d, J = 6.1 Hz, 2H), 4.01 (dt, J = 8.5, 3.8 Hz, 1H), 2.23 (ddd, J = 12.6, 9.4, 2.8 Hz, 1H), 2.12 - 1.98 (m, 1H), 1.95 - 1.63 (m, 8H); MS (ESI+) m/z 528.2 (M+H)+.
Reference： [1]Patent: WO2019/90069,2019,A1 .Location in patent: Page/Page column 468
  • 43
  • [ 23147-58-2 ]
  • [ 72235-58-6 ]
  • 2-((4-chloro-3-fluorobenzyl)amino)ethanol [ No CAS ]
YieldReaction ConditionsOperation in experiment
53% With sodium cyanoborohydride; trifluoroacetic acid; at 20℃; for 0.166667h; To a solution of <strong>[72235-58-6](4-chloro-3-fluorophenyl)methanamine</strong> (266 mg, 1.67 mmol, Alfa) in a methanol buffer (3.6 weight % sodium acetate trihydrate and 2.4 weight % acetic acid in methanol, l5mL) was added 1,4-dioxane-2,5-diol (100 mg, 0.833 mmol, Aldrich) in one portion followed by sodium cyanoborohydride (105 mg, 1.67 mmol) and trifluoroacetic acid (0.1 mL). After stirring at ambient temperature for 10 minutes, the reaction mixture was concentratedunder reduced pressure to less than 5 mL and was filtered through a glass microfiber frit, and then purified by preparative HPLC [YMC TriArtTM Cl 8 Hybrid 5 jim column, 50 x 100 mm, flow rate 140 mL/minute, 5-100% gradient of acetonitrile in buffer (0.025 M aqueous ammonium bicarbonate, adjusted to pH 10 with ammonium hydroxide)] to give the title compound (0.18 g, 0.88 mmol, 53.0 % yield). MS (ESf?) nilz 204 (M+H).
53% With sodium acetate; sodium cyanoborohydride; acetic acid; trifluoroacetic acid; In methanol; at 20℃; for 0.166667h; To a solution of <strong>[72235-58-6](4-chloro-3-fluorophenyl)methanamine</strong> (266 mg, 1.67 mmol, Alfa) in a methanol buffer (3.6 weight % sodium acetate trihydrate and 2.4 weight % acetic acid in methanol, 15mL) was added l,4-dioxane-2,5-diol (100 mg, 0.833 mmol, Aldrich) in one portion followed by sodium cyanoborohydride (105 mg, 1.67 mmol) and trifluoroacetic acid (0.1 mL). After stirring at ambient temperature for 10 minutes, the reaction mixture was concentrated under reduced pressure to less than 5 mL and was filtered through a glass microfiber frit. Then the filtrate was purified by preparative HPLC [YMC TriArt CI 8 Hybrid 5 mupiiota column, 50 x 100 mm, flow rate 140 mL/minute, 5-100% gradient of acetonitrile in buffer (0.025 M aqueous ammonium bicarbonate, adjusted to pH 10 with ammonium hydroxide)] to give the title compound (0.18 g, 0.88 mmol, 53.0 % yield). MS (ESI+) mJz 204 (M+H)+.
Reference： [1]Patent: WO2019/90088,2019,A1 .Location in patent: Page/Page column 177-178
[2]Patent: WO2019/90074,2019,A1 .Location in patent: Page/Page column 249
  • 44
  • [ 72235-58-6 ]
  • 4-(2-(4-chloro-3-fluorophenoxy)acetamido)-2-oxabicyclo[2.2.2]octane-1-carboxylic acid [ No CAS ]
  • 4-[2-(4-chloro-3-fluorophenoxy)acetamido]-N-[(4-chloro-3-fluorophenyl)methyl]-2-oxabicyclo[2.2.2]octane-1-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
89% With triethylamine; HATU; In N,N-dimethyl-formamide; for 3h; A mixture of Example 235G (40.0 mg, 0.112 mmol), HATU (1- [bis(dimethylamino)methylene]-lH-l ,2,3-triazolo[4,5-]pyridinium 3-oxid (1666) hexafluorophosphate) (51.0 mg, 0.134 mmol), <strong>[72235-58-6](4-chloro-3-fluorophenyl)methanamine</strong> (0.015 mL, 0.123 mmol), and triethylamine (0.031 mL, 0.224 mmol) in N,N-dimethylformamide (DMF) (1.5 mL) was stirred for 3 hours. The reaction mixture was quenched with brine and extracted with ethyl acetate (2x). The combined organic layers were washed with brine, dried over MgSO/t, filtered, and concentrated. The residue was purified by HPLC performed on a Phenomenex Luna C18 column (250 x 30 mm, 10 mupiiota particle size) using a gradient of 20% to 100% acetonitrile:0.1 % aqueous trifluoroacetic acid over 26 minutes at a flow rate of 50 mL/minute to provide the title compound (49.6 mg, yield 89%). JH NMR (501 MHz, DMSO- ) delta ppm 8.29 (t, J = 6.3 Hz, 1H), 7.75 (s, 1H), 7.50 (dt, J = 15.1 , 8.5 Hz, 2H), 7.20 (dd, J = 10.4, 2.0 Hz, 1H), 7.11 - 6.99 (m, 2H), 6.82 (ddd, J = 9.0, 2.9, 1.1 Hz, 1H), 4.48 (s, 2H), 4.23 (d, J = 6.3 Hz, 2H), 4.03 (s, 2H), 2.13 - 1.95 (m, 4H), 1.95 - 1.77 (m, 4H); MS (ESI+) m/z 449.3 (M+H)+.
Reference： [1]Patent: WO2019/90074,2019,A1 .Location in patent: Page/Page column 244
  • 45
  • [ 72235-58-6 ]
  • tert-butyl ((2-chloro-6-((4-chloro-3-fluorobenzyl)carbamoyl)pyridin-4-yl)methyl)carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Step A. Preparation of tert-butyl ((2-chloro-6-((4-chloro-3-fluorobenzyl)carbamoyl)pyridin-4-yl)methyl)carbamate The title compound was prepared from the procedure described in Example 72, Step D using 4-(((tert-butoxycarbonyl)amino)methyl)-6-chloropicolinic acid and <strong>[72235-58-6](4-chloro-3-fluorophenyl)methanamine</strong>.
Reference： [1]Patent: US2020/55824,2020,A1

Tags: 72235-58-6 synthesis path| 72235-58-6 SDS| 72235-58-6 COA| 72235-58-6 purity| 72235-58-6 application| 72235-58-6 NMR| 72235-58-6 COA| 72235-58-6 structure

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