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[ CAS No. 110568-64-4 ] {[proInfo.proName]}

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Chemical Structure| 110568-64-4
Chemical Structure| 110568-64-4
Structure of 110568-64-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 110568-64-4 ]

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Product Details of [ 110568-64-4 ]

CAS No. :110568-64-4 MDL No. :MFCD03093931
Formula : C8H6N2O3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :QKFIHDGZIPOWKP-UHFFFAOYSA-N
M.W : 178.15 Pubchem ID :22220920
Synonyms :

Calculated chemistry of [ 110568-64-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.22
TPSA : 74.92 ?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) : -6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.01
Log Po/w (XLOGP3) : 0.6
Log Po/w (WLOGP) : 0.31
Log Po/w (MLOGP) : 0.04
Log Po/w (SILICOS-IT) : -0.36
Consensus Log Po/w : 0.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.6
Solubility : 4.5 mg/ml ; 0.0252 mol/l
Class : Very soluble
Log S (Ali) : -1.75
Solubility : 3.19 mg/ml ; 0.0179 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.27
Solubility : 0.961 mg/ml ; 0.0054 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.67

Safety of [ 110568-64-4 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 110568-64-4 ]

* 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 [ 110568-64-4 ]

[ 110568-64-4 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 420-37-1 ]
  • [ 110568-64-4 ]
  • [ 110568-72-4 ]
  • 2
  • [ 368-39-8 ]
  • [ 110568-64-4 ]
  • [ 110568-74-6 ]
  • 3
  • [ 110568-91-7 ]
  • [ 110568-64-4 ]
  • 4
  • [ 5415-18-9 ]
  • [ 110568-64-4 ]
  • 5
  • [ 133446-99-8 ]
  • [ 110568-64-4 ]
YieldReaction ConditionsOperation in experiment
92% With ammonia; In methanol; at 20℃; for 2h; 2- (bromomethyl) -4-nitrobenzoate (250mg, 0.92 mmol) was added to a saturated methanolic ammonia (NH3) in (5mL red, stirred at room temperature for 2 hours, TLC the reaction was complete. Save the solvent was distilled off pressure, to the residue was added ethyl acetate (7mL) and sonicated for 3 minutes, placed in -20 C freezer for 3 minutes, a large number of solid, filtered and dried under high vacuum to give a pale yellow solid 150mg, yield 92%
With ammonia; In methanol; at 20℃; for 2h; 5-Nitro-2,3-dihydroisoindol-l-one02N; [695] AIBN (58.6mg, 0.357mmol), NBS (785mg, 4.46mmol), and 2-methyl-4-nitrobenzoic acid methyl ester (696mg, 3.57mmol) were suspended in CC14 (35mL) in asealed tube. The above mixture was flushed with N2 for 5min and heated at 80C for 22h.After cooling, the solid was filtered off and the filtrate was concentrated to dryness to obtain acrude light-brown solid. To above solid was added NH3 (7 N in MeOH, 5mL), and themixture was stirred at rt for 2h and concentrated in vacua to obtain a yellow solid. This crudesolid was triturated with EtOAc (15mL) and was then cooled at -20 C. The mixture wasfiltered to obtain the title compound as yellow solid. 'H NMR (DMSO-^, 400 MHz): 5 =4.51 (s, 2 H), 7.13 (bra, 2 H), 7.91 (d, 1 H, J= 8.4 Hz), 8.25 (dd, 1 H, J= 2.0 & 8.4 Hz), 8.48(d, 1 H, J= 2.0 Hz), 9.04 (brs, 1 H). MS (ES+): m/z 179.22 (100) [MH1]. HPLC: fe = 2.14min (ZQ2000, polar_5 min).
With ammonia; In methanol; at 20℃; for 2h; Step B: 5-nitroisoindoiin-1 -one A suspension of <strong>[133446-99-8]methyl <strong>[133446-99-8]2-(bromomethyl)-4-nitrobenzoate</strong></strong> in ammonium solution (7 N in methanol, 5 mL) was stirred at room temperature for 2 hours and concentrated in vacuum to obtain a yellow solid. This crude solid was triturated with ethyl acetate (15 mL) and was then cooled at -20 C. The mixture was filtered to obtain the product 5-nitroisoindolin-1 -one as yellow solid. N R (400 MHz, DMSO-d6) delta ppm 9.04 (br s, 1 H), 8.48 (d, 1 H, J = 2.0 Hz), 8.25 (dd, 1 H, J = 2.0 Hz, 8.4 Hz), 7.91 (d, 1 H, J = 8.4 Hz), 4.51 (s, 2 H).
With ammonium hydroxide; ammonia; In methanol; at 20℃; Crude 7C (70 g, 0.26 mol) was suspended in 2M NH3inMeOH (700 mL) and concentratedammonium hydroxide (250 mL) at room temperature overnight. The mixturewasfilteredto affordcrude 7D (35g) as a white solid.
With ammonia; In methanol; at 20℃; Step 3: Synthesis of 5-Nitro-2,3-dihydro-isoindol-1-one The crude from the previous step (4 g) was placed in a 100 ml round bottom flask, then a solution of 7N NH3 in MeOH was added. The mixture was stirred at room temperature, overnight. The mixture was concentrated down to a solid residue, then triturated with 75 ml ethylacetate. The suspension was filtered off, solid was dried to give 1.8 g product, pure by HNMR, 64% over 2 steps yield.

  • 6
  • [ 110568-64-4 ]
  • [ 222036-66-0 ]
YieldReaction ConditionsOperation in experiment
84% With hydrogenchloride; iron; In ethanol; water; for 2h;Heating; A mixture of 5-nitro-1 lead noise isobutyl ketone Jie (100mg, 0.56mmoL), reduced iron powder (314mg, 5.6mmoL) was added to ethanol (2. OmL) and concentrated hydrochloric acid (0.5mL) and heated under reflux for 2 hours , TLC the reaction was complete. Cooling, the methanol solution saturated with ammonia (NH3) neutralizing the acid, diatomaceous earth filtration, washed with methanol, the solvent evaporated under reduced pressure to give a white solid 70.0mg, 84% yield
76.2% With hydrogen;palladium 10% on activated carbon; In methanol; for 1h; Step C / Intermediate B8: 5-aminoisoindoiin-1 -oneTo a solution of 5-nitroisoindolin-1 -one (60 mg, 0.337 mmoi) in methanol (20 mL) was added palladium on carbon (10 %, 50 mg). The mixture was stirred under an atmosphere of hydrogen for 1 hour. Filtration through Celite, followed by concentration led to 5-aminoisoindoiin-1 -one as a tan solid (38 mg, yield 78.2 %).
48% With iron; ammonium chloride; In ethanol; water; at 80℃; for 2h; Step 4: Synthesis of 5-Amino-2,3-dihydro-isoindol-1-one To a suspension of Fe (1.1 g, 19.6 mmole), NH4Cl (1.5 g, 28 mmole) in a mixture of ethanol/water (30 ml/7 ml) at 80 C. was added a mixture of 5-Nitro-2,3-dihydro-isoindol-1-one (1 g, 5.6 mmole) in 10 ml ethanol. The reaction mixture was stirred at 80 C. for 2 hours. Mixture was cooled down, filtered off, solid was washed with 50 ml ethanol. The filtrate was concentrated, taken into 50 ml ethylacetate, washed with 20 ml water. Organic layer was dried over Na2SO4, filtered and concentrated to give about 900 mg crude. Trituration with methyl t-butylether gave 400 mg pure product, 48% yield. A 18 ml vial was loaded with a mixture of 30% H2O2 (1 ml), 3N NaOH (3 ml) and MeOH (2.5 ml). To this mixture 5-Amino-pyridine-2-carbonitrile (450 mg, 3.78 mmole) was added at room temperature. Reaction mixture was stirred at rt for 45 minutes, TLC showed the starting material to be consumed. The mixture was diluted with water and filtered; the solid was washed with water and dried to give 480 mg product, 92% yield.
With hydrogenchloride; ethanol; water; iron; at 95℃; for 2h; 5-Amino-2,3-dihydroisoindol-l-oneH2N; [693] Iron powder (158mg, 2.83mmol), water (61uL), and HC1 (37%, 5uL,0.566mmol) were added into the suspension of 5-nitro-2,3-dihydroisoindol-l-one (50.4mg,0.283mmol) in EtOH (754|^L). The above mixture was heated at 95C for 2h. After thattime, several drops of 7N NH3 in MeOH were added to basify the solution, and the solid wasfiltered off. The filtrate was concentrated in vacua to obtain a light-yellow solid that waspurified by preparative TLC eluting with 10% MeOH/CH2Cl2 to give a light-yellow solid of5-amino-2,3-dihydroisoindol-l-one. 'HNMR (CD3OD, 400 MHz): 5 = 7.48 (s, 1 H), 8.08 (s,2 H), 9.91 (s, 1 H), 10.66 (d, 1 H, J= 8.8 Hz). MS (ES+): m/z 149.21 (100) [MH1"]. HPLC: *R= 1.20 min (ZQ2000, polar_5 min).
With hydrogen;palladium on activated charcoal; In methanol; for 1h;Inert atmosphere; To a solution of <strong>[110568-64-4]5-nitro-2,3-dihydro-1H-isoindol-1-one</strong> (60 mg, 0.337 mmol) in methanol (20 mL) was added 50 mg of 10% Pd on carbon. The mixture was hydrogenated (with a balloon) for 1 hour. Filtration through Celite followed by concentration led to 38 mg of 5-amino-2,3-dihydro-1H-isoindol-1-one as a tan solid.
Step 3: 5-aminoisoindolin-1-oneIron powder (2.51 g, 45 mmol), water (0.97 ml) and HCl (37%, 0.74 ml), were added to a stirred suspension of the <strong>[110568-64-4]5-nitroisoindolin-1-one</strong> (800 mg, 4.5 mmol) from step 2 of this example in EtOH (11.2 ml). The mixture was heated at 95 C for 2h. Ammonia (7N in MeOH) was added (ImL) to make the pH of the mixture alkaline. The mixture was filtered to removed undissolved solids and the filter cake washed with EtOH (2x40 ml). The filtrate and organic washes were combined and concentrated in vacuum to give the titled compound.
With palladium on activated charcoal; hydrogen; In methanol; at 50℃; under 2585.81 Torr; for 2h; Toa solution of7D (35 g, 0.2 mol) in MeOH(350 mL) was added Pd/C (7 g), the mixture was stirred at 50C underH2 at 50 psi for 2 hr.Themixturewas filtered and concentratedin vacuumto afford crude7E (30g) as a white solid.

  • 7
  • [ 62621-09-4 ]
  • [ 110568-64-4 ]
YieldReaction ConditionsOperation in experiment
A mixture of <strong>[62621-09-4]methyl 2-methyl-4-nitrobenzoate</strong> (696 mg, 3.57 mmol), 2,2'-azobis(2-methylpropionitrile (59 mg, 0.357 mmol), and N-bromosuccinimide (785 mg, 4.46 mmol) in CCl4 (35 mL) in a sealed tube was flushed with N2 for 5 minutes, and heated at 80 C. for 24 hours. The mixture was filtered through Celite, and the filtrate was concentrated. To the residue was added 7 mL saturated ammonium in methanol. The mixture was stirred at room temperature for 2 hours, and concentrated. The residue was triturated with ethyl acetate, and the product was collected by filtration to give 100 mg of 5-nitro-2,3-dihydro-1H-isoindol-1-one as a light tan solid.
Step 2 : 5 -nitroisoindolin- 1 -oneAIBN (84 mg, 0.51), NBS (1.1 gram, 6.4 mmol), and the <strong>[62621-09-4]methyl 2-methyl-4-nitrobenzoate</strong> (1 g, 5.1 mmol) from step 1 of this example were suspended in CCLt and the mixture heated under N2 at 79 C overnight. The solution was filtered, and concentrated in vacuum. The residue was dissolved in 7 N ammonia in methanol (15 ml) and the solution stirred for 2 hours at RT. The mixture was concentrated in vacuum, and the resulting solid suspended in EtOAc (21.5 ml), heated at 80 C for 30 minutes with stirring, cooled RT and aged at -20 C for the 3 days. The solid was isolated by filtration to give the titled compound.
  • 8
  • [ 133446-99-8 ]
  • [ 110568-64-4 ]
YieldReaction ConditionsOperation in experiment
With ammonia; triethylamine; In methanol; for 24h;Reflux; Step c:[00295] A mixture of 2-Bromomethyl-4-nitro-benzoic acid methyl ester (leq.) an appropriate amine (1.1 eq.), Et3N (l.leq), and 10 mL of methanol is refluxed for 24hrs. The mixture is diluted with EtOAc, washed with HCl (IN) and brine, dried over MgSO4, and evaporated. The residue is purified by flash chromatography. to afford the expected compound.
  • 10
  • [ 110568-64-4 ]
  • [ 1266336-32-6 ]
  • 11
  • C32H25N5O7 [ No CAS ]
  • [ 71247-27-3 ]
  • [ 110568-64-4 ]
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