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[ CAS No. 10320-42-0 ] {[proInfo.proName]}

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Chemical Structure| 10320-42-0
Chemical Structure| 10320-42-0
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Product Details of [ 10320-42-0 ]

CAS No. :10320-42-0 MDL No. :MFCD04117995
Formula : C4H2ClN3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :OFCBNMYNAHUDGE-UHFFFAOYSA-N
M.W : 159.53 Pubchem ID :82544
Synonyms :

Calculated chemistry of [ 10320-42-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 35.86
TPSA : 71.6 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.94
Log Po/w (XLOGP3) : 0.99
Log Po/w (WLOGP) : 1.04
Log Po/w (MLOGP) : -0.94
Log Po/w (SILICOS-IT) : -0.41
Consensus Log Po/w : 0.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.83
Solubility : 2.36 mg/ml ; 0.0148 mol/l
Class : Very soluble
Log S (Ali) : -2.08
Solubility : 1.32 mg/ml ; 0.00828 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.64
Solubility : 3.67 mg/ml ; 0.023 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.93

Safety of [ 10320-42-0 ]

Signal Word:Danger Class:9
Precautionary Statements:P261-P264-P270-P271-P272-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338+P310-P333+P313-P403+P233-P405-P501 UN#:3335
Hazard Statements:H302-H315-H317-H318-H335 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 10320-42-0 ]

* 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 [ 10320-42-0 ]

[ 10320-42-0 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 10320-42-0 ]
  • [ 124-41-4 ]
  • [ 14001-69-5 ]
YieldReaction ConditionsOperation in experiment
75% In methanol; for 1h;Reflux; Example 40Synthesis of 4-[2-(difluoromethyl)-4-methoxy-1H-benzimidazol-1-yl]-N-(2-methoxy-5-pyrimidinyl)-6-(4-morpholinyl)-1,3,5-triazin-2-amineThe compound was synthesized according to Method A.To a solution of sodium methoxide (0.090 g of sodium) in MeOH (12 mL) was added 0.486 g (3.03 mmol) of 2-chloro-5-nitropyrimidine, and the mixture was heated under reflux for 1 hr. After cooling, the mixture was concentrated in vacuo, extracted with EtOAc, and washed with water. The aqueous layer was extracted with CHCl3 and the combined organic layers were dried (Na2SO4), and concentrated, to give 0.347 g (75% yield) of 2-methoxy-5-nitropyrimidine as a yellow powder: 1H NMR (CDCl3) delta9.31 (s, 2H), 4.17 (s, 3H); LCMS (APCI+) m/z: 156 (MH+, 100%).To 0.342 g (2.20 mmol) of the above nitro compound in MeOH (20 mL) was added 0.30 g of 10% Pd/C and the mixture was stirred under hydrogen (25 in/Hg) for 18 hrs. The reaction mixture was filtered through celite, and concentrated, to give 0.274 g (100% yield) of 5-amino-2-methoxypyrimidine as a colorless oil: 1H NMR (DMSO-d6) delta 8.05 (s, 2H), 3.94 (s, 3H); LCMS (APCI+) m/z: 126 (MH+, 100%).To 0.274 g (2.19 mmol) of the above amino compound in THF (3 mL) was added 1.25 mL of NaHMDS (2 M solution in THF) and the mixture was stirred for 10 min. A solution of 0.31 g (0.78 mmol) of 1-[4-chloro-6-(4-morpholinyl)-1,3,5-triazin-2-yl]-2-(difluoromethyl)-4-methoxy-1H-benzimidazole in THF (5 mL) was added and the resulting mixture was stirred for 90 min. The reaction mixture was neutralized with acetic acid, diluted with water, and extracted with EtOAc. The organic layer was washed with water and aq. NH3, dried, and concentrated. Recrystallization from EtOH/CH2Cl2 gave 0.098 g (26% yield) of 4-[2-(difluoromethyl)-4-methoxy-1H-benzimidazol-1-yl]-N-(2-methoxy-5-pyrimidinyl)-6-(4-morpholinyl)-1,3,5-triazin-2-amine: mp 255-258 C.; 1H NMR (DMSO-d6) 810.07 (s, 1H), 8.88-8.74 (m, 2H), 8.15-7.42 (m, 3H), 6.97 (d, J=8.0 Hz, 1H), 3.98 (s, 3H), 3.93 (s, 3H), 3.82-3.72 (m, 8H); Anal. Calcd. for C21H21F2N6O3: C, 52.0; H, 4.4; N, 26.0. Found: C, 52.1; H, 4.5; N, 26.0%.
  • 2
  • [ 10320-42-0 ]
  • [ 886499-93-0 ]
  • 2-({4-bromo-3-[(trifluoromethyl)oxy]phenyl}oxy)-5-nitropyrimidine [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In N,N-dimethyl-formamide; at 20.0℃; for 2.0h; Intermediate 162 To a solution of 4-bromo-3-[(trifluoromethyl)oxy]phenol (257 mg, 1.0 mmol) in dry DMF (4 mL) potassium carbonate (276 mg, 2 mmol) and then 2-chloro-5-nitropyrimidine (319 mg, 2.0 mmol) were added and the reaction mixture was stirred for 2 hours at r.t. The reaction was quenched with water (1 mL), diluted with brine (5 mL) and extracted with ethyl acetate (2x15mL). The organic layer was dried (Na2S04), filtered and evaporated to give crude 2-({4-bromo-3- [(trifluoromethyl)oxy]phenyl}oxy)-5-nitropyrimidine. This crude was dissolved in THF/water (2: 1 ) (6 mL) and Iron (279 mg, 5 mmol) and NH4CI (267,5 mg, 5 mmol) were added and the reaction mixture was stirred overnight at r.t. The solid was filtered off and the solution was diluted with an aqueous saturated solution of NaHC03 (5 mL) and extracted with ethyl acetate (2x20mL). The organic layer was dried (Na2S04), filtered and evaporated and the residue was purified by flash chromatography on silica gel (SNAP 25 g) eluting from 75:25 to 40:60 cyclohexane/ethyl acetate to afford the title compound (280 mg) as light yellow solid.H-NMR (400 MHz, DMSO-c/6): δ ppm 8.00 (2H, s), 7.81 (1 H, d), 7.34 - 7.40 (1 H, m), 7.14 (1 H, dd), 5.37 (2H, br. s.); UPLCjpqc: 1.02 min, 350 [M]+ Br pattern.
  • 3
  • [ 10320-42-0 ]
  • [ 1023595-19-8 ]
  • tert-butyl 2-(5-nitropyrimidin-2-yl)-2,9-diazaspiro[5.5]undecane-9-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium phosphate; tris-(dibenzylideneacetone)dipalladium(0); XPhos; In 1,4-dioxane; at 85℃; for 12h; Step A: tert-butyl-2-(5-nitropyrimidin-2-yl)-2,9-diazaspiro[5 .Slundecane-9-carboxylate: Astirred solution of 2-chloro-5-nitropyrimidine (0.1 g, 0.6 mmol), <strong>[1023595-19-8]tert-butyl 2,9-diazaspiro[5.5]undecane-9-carboxylate</strong> (0.1 g, 0.6 mmol), Pd2dba3 (0.02 g, 0.02 mmol), XPhos (0.04 g, 0.09 mmol), and K3P04(0.2 g, 1.1 mmol) in dioxane (17 mL) were heated to 85C for 12 h. The solution was diluted with H20 and stirred vigorously. The organic layer was removed, dried over Mg504, filtered, concentrated and purified using a 50 g Biotage SNAP cartridge (10-60%EtOAc:hexanes). LCMS: m/z 378.07 (M+H).
  • 4
  • [ 10320-42-0 ]
  • [ 42726-73-8 ]
  • C12H15N3O6 [ No CAS ]
YieldReaction ConditionsOperation in experiment
60.37% Synthesis of compound 114.2. A solution of Malonic ester (5.2g, 30.0mmol, 1.2eq.) in THF (60mL) was cooled at 0°C and NaH (60percent in oil) (2.3g, 57.0mmol, 2.3 eq) was added slowly at 0°C. Reaction mixture was stirred for 30 minutes at room temperature. A solution of 114.1 (4.0g, 25.0 mmol, l .Oeq) in THF (60mL), was added slowly and reaction mixture was stirred for 30 min at 0-5°C. After completion of the reaction, mixture was poured into cold water and extracted using EtOAc (50ml x2). Organic layer was dried over sodium sulfate and concentrated under reduced pressure. Crude was purified by flash column chromatography to afford 114.2 5.5g, 60.37percent). MS (ES): m/z 297.3 [M+H]+
  • 5
  • [ 10320-42-0 ]
  • [ 26807-73-8 ]
  • 1-benzyl-N-(5-nitropyrimidin-2-yl)-1H-indole-5-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
80% In acetonitrile;Inert atmosphere; The first step: a vacuum 50mL reaction bottle was vacuumed three times, then added <strong>[26807-73-8]1-benzyl-1H-indole-5-amine</strong> (222mg, 1.0mmol, 1.0equiv) to the reaction jar, added 10.0 mL of the dried acetonitrile was stirred until <strong>[26807-73-8]1-benzyl-1H-indole-5-amine</strong> was completely dissolved, and then 2-chloro-5-nitropyrimidine (0.1593 g, 1.0 mmol, was added to the reaction flask).1.0equiv). The entire mixture was reacted under nitrogen pressure for 4-5 hours. The reaction is detected by TLC to detect the progress of the reaction.The reaction can be stopped by the complete reaction of the aniline. The experimental treatment is to drain the solution in the reaction; the reaction is carried out with ethyl acetate.The solute in the jar was dissolved and transferred to a 100 mL round bottom flask. 2 mL (200-300 mesh) of silicon was added to the round bottom flask.The gel was spin-dried (petroleum ether and ethyl acetate) over silica gel on a column. Wait until the intermediate product is pale yellow crystal 1-benzyl-N-(5-nitropyrimidinePyridin-2-yl)-1H-indole-5-amine (276 mg, 80% yield).
  • 6
  • [ 10320-42-0 ]
  • [ 1364890-61-8 ]
  • [2-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]azinate [ No CAS ]
YieldReaction ConditionsOperation in experiment
87.4% With N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; at 20.0℃; for 0.5h; 2-Chloro-5-Nitropyrimidine (87 mg, 0.55 mmol) was added to a solution (2R)-2-(3- fluorophenyl)pyrrolidine hydrochloride (100 mg, 0.50 mmol) in tetrahydrofuran (10 ml_). To this mixture was added diisopropylethylamine (0.4 ml_).The resulting reaction mixture was stirred at room temperature for 30 min. The reaction mixture was concentrated to dryness under reduced pressure. The crude product suspended in small amount of methanol, crystallisation occurs. Formed crystals was collected by filtration to give the title compound as a white solid. (125 mg, 87.4%). 1H NMR(300 MHz, Chloroform-d) d 9.13 (d, J = 3.3 Hz, 1H), 8.94 (d, J = 3.3 Hz, 1H), 7.32 - 7.21 (m, 1H), 6.98 - 6.87 (m, 2H), 6.86 - 6.77 (m, 1H), 5.44 -5.36 (m, 1H), 4.08 - 3.92 (m, 1H), 3.95 - 3.79 (m, 1H), 2.56 - 2.35 (m, 1H), 2.16 - 1.98 (m, 3H). LCMS : m/z 289.10 [M + H+].
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