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Chemical Structure| 140-75-0 Chemical Structure| 140-75-0
Chemical Structure| 140-75-0

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CAS No.: 140-75-0

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Product Citations

Product Citations

Dube, Phelelisiwe S. ; Angula, Klaudia T. ; Legoabe, Lesetja J. , et al.

Abstract: Herein, we describe 39 novel quinolone compounds bearing a hydrophilic amine chain and varied substituted benzyloxy units. These compounds demonstrate broad-spectrum activities against acid-fast bacterium, Gram-pos. and -neg. bacteria, fungi, and leishmania parasite. Compound 30 maintained antitubercular activity against moxifloxacin-, isoniazid-, and rifampicin-resistant Mycobacterium tuberculosis, while 37 exhibited low micromolar activities (<1 μg/mL) against World Health Organization (WHO) critical pathogens: Cryptococcus neoformans, Acinetobacter baumannii, and Pseudomonas aeruginosa. Compounds in this study are metabolically robust, demonstrating % remnant of >98% after 30 min in the presence of human, rat, and mouse liver microsomes. Several compounds thus reported here are promising leads for the treatment of diseases caused by infectious agents.

Alternative Products

Product Details of [ 140-75-0 ]

CAS No. :140-75-0
Formula : C7H8FN
M.W : 125.14
SMILES Code : C1=C(C=CC(=C1)F)CN
MDL No. :MFCD00008120
InChI Key :IIFVWLUQBAIPMJ-UHFFFAOYSA-N
Pubchem ID :67326

Safety of [ 140-75-0 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H227-H314
Precautionary Statements:P280-P305+P351+P338-P310
Class:8
UN#:2735
Packing Group:Ⅱ

Calculated chemistry of [ 140-75-0 ] Show Less

Physicochemical Properties

Num. heavy atoms 9
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 34.07
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

26.02 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

1.56
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

1.2
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

1.55
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

1.97
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

1.88
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

1.63

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-1.8
Solubility 1.99 mg/ml ; 0.0159 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Very soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-1.34
Solubility 5.68 mg/ml ; 0.0454 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Very soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-2.68
Solubility 0.262 mg/ml ; 0.00209 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 Yes
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 Yes
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-6.21 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 2.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

0.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 1.0

Application In Synthesis [ 140-75-0 ]

* 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.

  • Downstream synthetic route of [ 140-75-0 ]

[ 140-75-0 ] Synthesis Path-Downstream   1~26

  • 1
  • [ 27048-04-0 ]
  • [ 140-75-0 ]
  • [ 33400-49-6 ]
YieldReaction ConditionsOperation in experiment
97.2% With triethylamine; In methanol; at 80℃; for 10h; To a reaction flask, 200 mL of methanol, 52.08 g of compound 1, 37.54 g of p-fluorobenzylamine and 50.0 mL of triethylamine werea added. The reaction mixture was heated to 80 C for 10 hours, and the reaction solution was added with 10 times of water to give 76.47 g of compound 3 in a yield of 97.2% and a purity of 99.62% (HPLC).
96.8% With triethylamine; In isopropyl alcohol; for 14h;Inert atmosphere; Reflux; Industry scale; 2-Amino-6-chloro-3-nitropyridine (ACNP, 10.0 kg) was suspended in isopropanol (49 L) under stirring and a nitrogen blanket. 4-Fluorobenzylamine (7.7 kg) and triethylamine (8.4 kg) were added and the mixture was heated to reflux. Stirring at reflux was maintained for 14 h. The reaction mixture was cooled to 50C and samples were taken for checking completion of the reaction by HPLC (amount of residual ACNP: 0.02%). Water (163 kg) was added and the mixture was stirred for 5 min, then cooled to 5C and stirred for 30 minutes. The precipitate was filtered off, washed with water (41 L) and dried under reduced pressure at 50C. Yield: 14.6 kg (96.8% of theory).
96.6% With triethylamine; In isopropyl alcohol; at 70 - 80℃; for 12h;Large scale; Was added to the reaction kettle 3.04kg and 10kg of isopropanol fluorobenzylamine, with stirring, was added 4kg2- amino-3-nitro-6-chloropyridine and 8.67kg of triethylamine, and heated at reflux temperature for 12h 70-80 , cooled to 60 , reaction was monitored sampling is complete, add 4% sodium hydroxide aqueous solution prepared 1.07kg, 55 concentrated under reduced pressure until no solvent flows, centrifuged solids, temperature 50-60 , dried 10-12 hours to give flupirtine maleate intermediate (2-amino-3-nitro-6- (p-fluoro-benzylamino) pyridine) 5.86kg, a yield of 96.6%
88% With triethylamine; In isopropyl alcohol; at 90℃; for 0.666667h;Microwave irradiation; To a solution of Intermediate 5 (500 mg, 2.9 mmol) in isopropanol was added 4- fluorobenzylamine (463 iil, 4.06 mmol) and triethylamine (805 iil, 5.8 mmol). This mixture was stirred at 90C for 40 minutes in the microwave. Water was added to the mixture and the resulting precipitate was filtered off, washed with water and then driedover vacuum for an hour. Intermediate 6 was isolated as a bright yellow solid (661 mg,88%).LCMS (m/z): [IVIH] calcd. for C12H11FN4O2, 262.24; found 263.00.
79.4% With triethylamine; In isopropyl alcohol; at 5℃; for 0.5h; 2-Amino-3-nitro-6-chloropyridine (Compound 1) (50.0 g, 288 mmol, 1.00 eq) was dissolved in isopropyl alcohol (500 mL).p-Fluorobenzylamine (39.7 g, 317 mmol, 1.10 eq) and TEA (32.0 g, 317 mmol, 1.10 eq.Thereafter, the reaction solution was poured into water (1.5 L), and slowly cooled to 5 C and stirred for 30 minutes.Filter and filter cake was washed with water (500 mL).The filter cake was collected and dried to give a yellow solid (Compound 2) 60 g, yield 79.4%.
150 g With triethylamine; In water; at 20 - 85℃; 100 gm of 2-amino-3-nitro-6-chloro-pyridine is taken in 800 ml of water. 90 gm of p-fluorobenzylamine is added dropwise into the reaction mixture at 20-25C. Then 87 gm triethylamine is also added dropwise into the reaction mixture at 20-25C. After complete addition, the reaction mass is stirred at 40-45C for half an hour again the reaction mass is heated to 80-85C and stirred at this temperature for 3-4 hours. After completion of the reaction, the reaction mass is cooled to 20-25C and stirred at this temperature for 2-3 hours and then stirred at 15-20C for 3-4 hours. The solid mass is filtered and then washed with 200 ml of water and 100 ml isopropyl alcohol and then dried in air oven till constant weight to get 140-150 gm. of 2-amino-3-nitro-6-p- fluorobenzylamino-py ridine.
With potassium carbonate; In butan-1-ol; for 2h;Reflux; Step-2: Synthesis of Compound 4: 2-Amino-6-chloro-3-nitropyridine 2 (17.35 g, 0.10 mol), 4-fluoro benzyl amine (0.10 mol) and powdered potassium carbonate (10.4 g, 0.035 mol) in n-butanol (100 mL) were heated under reflux for 2 hours. The suspension was filtered and after cooling to room temperature the solid 4 was collected by filtration, washed with butanol, and dried.
at 60 - 65℃; for 6h;Large scale; 2,6-dichloro-3-nitropyridine (5 kg, 25.9 mol) was added to a reaction vessel containing 20 kg of ethanol, and 25% aqueous ammonia (9.07 kg, 64.8 mol) was added at room temperature to control the internal temperature. 30~35 C, heat preservation reaction for about 6h, TLC monitoring the raw material reaction completely stop the reaction, adding p-fluorobenzylamine (3.8kg, 31.1mol), heating to 60~65 C reaction for about 6h, TLC monitoring the raw material reaction is complete The reaction was stopped, and the temperature was lowered to 5 to 10 C for crystallization for 1 to 2 hours and then filtered. The obtained wet product was added to 60 kg of isopropyl alcohol, heated to reflux, and cooled to room temperature for 2 hours, filtered, and the wet product was kept in the reaction vessel. 75 kg of isopropanol, 5% Pd/C 0.3 kg and ethyl chloroformate (3 kg, 27.6 mol) were added to the reaction vessel, and hydrogen pressure was maintained at 1.2 to 1.5 MPa, and the temperature was controlled at 60 to 70 C for 5 hours. Filtration, the filtrate was cooled to 0~5 C and stirred for 2 h, and dried under reduced pressure at 60 C for 4 h to obtain white flupirtine hydrochloride 6.48 kg, the yield was 73.4%, and the chromatographic purity was 99.62%. The nuclear magnetic data is basically consistent with the data of Example 1.

  • 2
  • [ 6272-25-9 ]
  • [ 140-75-0 ]
  • (4-Fluoro-benzyl)-(6-nitro-quinoxalin-2-yl)-amine [ No CAS ]
  • 3
  • [ 320-72-9 ]
  • [ 140-75-0 ]
  • 3,5-dichloro-N-(4-fluorobenzyl)salicylamide [ No CAS ]
  • 4
  • [ 6345-43-3 ]
  • [ 140-75-0 ]
  • C14H12FN3O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
In N,N-dimethyl-formamide; at 60℃; for 24h; Preparative Example 13; Step A; A solution of commercially available <strong>[6345-43-3]pyrimidine-4,6-dicarboxylic acid dimethyl ester</strong> (1.61 g) and 4-fluorobenzylamine (1.23 g) in DMF (30 mL) was stirred at 60 C. for 24 h. The solvent was evaporated to dryness, the residue dissolved in THF/H2O 1:1 (10 mL) and LiOH H2O (314 mg) was added. The resulting mixture was stirred at rt for 2 h and H2O (50 mL) was added. The reaction mixture was extracted with DCM and acidified with concentrated HCl. The formed precipitate was filtered off and washed with H2O to afford the title compound (1.147 g; 51%). [MH]+=276.
  • 5
  • [ 137640-84-7 ]
  • [ 140-75-0 ]
  • C20H14F4N2O2 [ No CAS ]
  • 6
  • [ 59514-18-0 ]
  • [ 140-75-0 ]
  • 6-bromo-N-(4-fluorobenzyl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine hydrochloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
30 mg (19%) Example 57 6-Bromo-N-(4-fluorobenzyl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine Hydrochloride 6-Bromo-N-(4-fluorobenzyl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine hydrochloride was prepared from <strong>[59514-18-0]6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-one</strong> (100 mg, 0.38 mmol) and 4-fluorobenzylamine (70 mg, 0.57 mmol) in a similar manner as described above to give 30 mg (19%). of a white solid; 1H-NMR (DMSO-d6): delta 11.60 (s, 1H), 9.82-9.65 (m, 2H), 7.77-7.72 (m, 3H), 7.41 (d, 1H), 7.34-7.27 (m, 3H), 4.72-4.69 (m, 1H), 4.39-4.26 (m, 2H), 2.77-2.70 (m, 2H), 2.27-2.22 (m, 2H), 2.16-2.05 (m, 1H), 1.87-1.76 (m, 1H); MS m/z (M-1) 371, 373.
  • 7
  • [ 56022-07-2 ]
  • [ 140-75-0 ]
  • [ 861895-62-7 ]
YieldReaction ConditionsOperation in experiment
EXAMPLE 3; Preparation of 2-chloro-N- [ (4-fluorophenyl) methyl]-6-methyl-4- (l-methylethoxy)- 3-pyridinecarboxamide (Compound 64); Step A: Preparation of 2, 4-dichloro-N- [ (4-fluorophenyl) methyl]-6-methyl-3-pyridine- carboxamide; To <strong>[56022-07-2]2,4-dichloro-6-methyl-3-pyridinecarboxylic acid</strong> (3.0 g) was added thionyl chloride (25 mL), and the reaction mixture was heated at reflux for 1.5 h. The excess thionyl chloride was evaporated in vacuo, and dichloromethane was added and evaporated in vacuo. The residual brown oil was dissolved in dichloromethane (approximately 5 mL) and added to a solution of 4-fluorobenzenemethanamine (406 mg) and triethylamine (2.6 mL) in dichloromethane (10 mL) cooled to 0 C. The reaction mixture was stirred at room temperature overnight. The reaction mixture was then poured into water and extracted with dichloromethane (2x) with addition of ethyl acetate to keep solids in solution. The combined organic extracts were dried (MgSO4), filtered and evaporated in vacuo. The resulting yellow solid was triturated with 1-chlorobutane-hexanes to provide the title compound as a tan solid (3.99 g). A sample purified by silica gel chromatography using ethyl acetate-hexanes (1: 1) as eluant, followed by trituration with 1-chlorobutane-hexanes had a melting point of 150- 151 C. H NMR (CDC13, 300 MHz) 8 7.30-7. 40 (m, 2H), 7.17 (s, 1H), 7.05 (t, 2H), 6.03 (br t, 1H), 4.64 (d, 2H), 2.53 (s, 3H)
  • 8
  • [ 140-75-0 ]
  • [ 210366-15-7 ]
  • C20H17FN2O3 [ No CAS ]
  • 10
  • [ 1920-66-7 ]
  • [ 140-75-0 ]
  • [ 1090885-32-7 ]
  • 11
  • [ 1184-90-3 ]
  • [ 140-75-0 ]
  • [ 1415910-59-6 ]
  • 12
  • [ 21906-31-0 ]
  • [ 140-75-0 ]
  • 1-(4-fluorobenzyl)-2-methyl-1H-indole [ No CAS ]
  • 13
  • [ 21906-31-0 ]
  • [ 140-75-0 ]
  • C16H15BrFN [ No CAS ]
  • 14
  • [ 444731-75-3 ]
  • [ 140-75-0 ]
  • [ 1572439-57-6 ]
  • 15
  • [ 68-12-2 ]
  • [ 140-75-0 ]
  • [ 24167-56-4 ]
  • 16
  • [ 876343-10-1 ]
  • [ 140-75-0 ]
  • [ 1637569-25-5 ]
YieldReaction ConditionsOperation in experiment
In butan-1-ol; at 145℃; General procedure: Compound 1a-d or 54 (1 mmol) was mixed with the selected amine, 2-25, (3 mmol) and n-butanol (5 ml) and agitated at145 C for 14-24 h. Then the mixture was cooled to 22 C, dilutedwith water (15 ml) and ethyl acetate (40 ml). After phase separation,the water phase was back extracted with more ethyl acetate(2 10 ml). The combined organic phases were washed with brine(10 ml), dried over anhydrous Na2SO4, filtered and concentrated invacuo, before the crude mixture was purified as specified for eachindividual compound
  • 17
  • [ 6624-49-3 ]
  • [ 140-75-0 ]
  • C17H13FN2O [ No CAS ]
YieldReaction ConditionsOperation in experiment
With 4-methyl-morpholine; isobutyl chloroformate; In tetrahydrofuran; N,N-dimethyl-formamide; at -15 - 20℃; for 1.5h;Inert atmosphere; General procedure: Compounds 1-13 were synthesized using the mixed anhydrides method of peptide synthesis (10). Suitable acid (10 mmol) was dissolved in DMF (15 mL) and THF (15 mL) was added. Next, N-methylmorpholine (10 mmol, 1.1 mL) was added and the mixture was stirred under nitrogen and chilled to -15°C. Isobutyl chloroformate (10 mmol, 1.3 mL) was added dropwise to keep the temperature below -15°C. Then, benzylamine or halogenated benzylamine (10 mmol) in THF was added in small portions and the reaction mixture was stirred at -15°C for 30 min, at room temperature for 1 h. The solution was concentrated in vacuo and the residue was dissolved in EtOAc (20 mL). This solution was washed with 20 mL portions of 1 M HCl, saturated NaHCO3 solution and saturated NaCl solution, then dried with anhydrous MgSO4, filtered and concentrated in vacuo. The obtained compounds were purified by crystallization with EtOAc/hexane o MeOH/Et2O. All stages of the synthesis were controlled by TLC. The purity of the final compound was determined by HPLC and identity by 1H NMR. The pathway for the synthesis of the obtained compounds is shown in Scheme 1.
  • 18
  • [ 32703-79-0 ]
  • [ 140-75-0 ]
  • 5-(tert-butyl)-2-(4-fluorobenzyl)isoindoline-1,3-dione [ No CAS ]
YieldReaction ConditionsOperation in experiment
77% With acetic acid; for 4h;Reflux; General procedure: A solution of substituted benzyl amine (10 mmol) and an acid anhydride (10 mmol) in glacial acetic acid (15mL) was heated under reflux for 4h. After the evaporation of the reaction mixture to dryness under reduced pressure, the residue was neutralised by a solution of sodium bicarbonate (4%) until effervescence ceased. The precipitate obtained was washed with water, dried and re-crystallised from an appropriate solvent.
  • 19
  • [ 140-75-0 ]
  • [ 27398-39-6 ]
  • C12H10FN3O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
80.6% With potassium carbonate; In 1-methyl-pyrrolidin-2-one; at 140℃; for 16h;Inert atmosphere; [00142] A mixture of 19 (1.50 g, 9.49 mmols, 1.0 eq), 1-(4-fluorophenyl)ethanamine (2.64 g, 19.0 mmols, 2.0 eq) and K2C03 (3.93 g, 28.5 mmols, 3.0 eq) in NMP (30 mL) was degassed, purged with nitrogen, and stirred at 140 °C for 16 hours. The mixture was diluted with ethyl acetate (100 mL) and washed with 2 N aqueous HC1 (30 mL x 3). The organic layer was dried over Na2SO4, filtered, and concentrated, the residue was purified by recrystallization (Petroleum ether/ethyl acetate) to give the desired product 20 (2.00 g, 7.66 mmols, 80.6percent) as a white solid.[00143] LCMS: ESI-MS: m/z: 262.2 [M+H1 RT = 1.87 mm. (Method A).
  • 20
  • [ 16499-61-9 ]
  • [ 140-75-0 ]
  • [ 1262888-28-7 ]
YieldReaction ConditionsOperation in experiment
62% With triethylamine; In N,N-dimethyl-formamide; for 4.0h;Reflux; General procedure: Compound 4 (1.84 g, 0.01 mol) was mixed with (1.06 g, 0.01 mol) of trimethylamine and (0.01 mol)of the appropriate aromatic amine in 5 mL of dimethylformamide (DMF). The mixture was refluxedfor 4 h, cooled, and poured on crushed ice. The crystals were collected and crystallized from ethylalcohol. The melting points for all synthesized compounds were above 300 C.
  • 21
  • [ 56022-07-2 ]
  • [ 140-75-0 ]
  • 2-chloro-N-[(4-fluorophenyl)methyl]-6-methyl-4-(1-methylethoxy)-3-pyridinecarboxamide [ No CAS ]
  • 22
  • C10H15N3O4 [ No CAS ]
  • [ 140-75-0 ]
  • [ 518048-03-8 ]
YieldReaction ConditionsOperation in experiment
In methanol; at 65℃; for 3h; 0.75 g of compound e was placed in 10 mL of anhydrous methanol, followed by the addition of 0.4 g of p-fluorobenzylamine, and the system was heated to reflux at 65 C for 3 hours.After the reaction is completed, the solvent of the system is rotated.The obtained oil was dissolved in 10 mL of THF (tetrahydrofuran).The system is then cooled to 0 C in a low temperature reactor.Then add 2mL NMM (N-methylmorpholine),Further adding the CH3CN solution of the compound d prepared above,Note that the system temperature is kept below 5 C during the addition.After the addition is completed,The system was continued at 0 C for 2 hours.After that, it was heated to reflux at 65 C for 2 hours.After cooling to room temperature,Add 1.3 g of KOH in 10 mL of water,Stir for 30 minutes,Then adjust to pH=4 with 2M HCl at room temperature.The system continued to stir for 15 minutes.Add 10 mL of water and 10 mL of EA (ethyl acetate).Continue to stir for 15 minutes.After the liquid separation,The aqueous phase was re-extracted with 10 mL of EA.Collect organic phase,Wash twice with saturated 200 mL saturated NaCl solution.The organic phase was then collected and concentrated under reduced pressure to give a white solid.That is, compound h,The yield was 76.5%.
  • 23
  • [ 5900-59-4 ]
  • [ 140-75-0 ]
  • 7-chloro-2-(4-fluorophenyl)quinazolin-4(3H)-one [ No CAS ]
  • 24
  • [ 33742-70-0 ]
  • [ 140-75-0 ]
  • N<SUP>6</SUP>-(4-fluorobenzyl)-N<SUP>2</SUP>-methyl-3-nitropyridine-2,6-diamine [ No CAS ]
  • 25
  • [ 202217-19-4 ]
  • [ 140-75-0 ]
  • N<SUP>2</SUP>-(4-fluorobenzyl)-3-methyl-5-nitropyridine-2,6-diamine [ No CAS ]
  • 26
  • [ 140-75-0 ]
  • [ 53554-29-3 ]
  • ethyl 2-((4-fluorobenzyl)amino)-4-hydroxypyrimidine-5-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
88.5% In ethanol; for 24h;Reflux; Sealed tube; General procedure: To a Radley reaction carousel tube, add 1 equivalent 1, 1.1 equivalents of the amine, a stir bar, and 5 mL 95% ethanol. Reflux while stirring for 24 hours. After cooling to room temperature the resulting precipitate was collected by vacuum filtration, washing with 10 mL deionized water and 5 mL chloroform.
 

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