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[ CAS No. 1072004-32-0 ]

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3d Animation Molecule Structure of 1072004-32-0
Chemical Structure| 1072004-32-0
Chemical Structure| 1072004-32-0
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Product Details of [ 1072004-32-0 ]

CAS No. :1072004-32-0 MDL No. :MFCD14698043
Formula : C8H7FO3 Boiling Point : -
Linear Structure Formula :- InChI Key :DIIVOKPOASIMNV-UHFFFAOYSA-N
M.W :170.14 Pubchem ID :46311142
Synonyms :

Calculated chemistry of [ 1072004-32-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.7
TPSA : 46.53 Ų

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) : -5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.72
Log Po/w (XLOGP3) : 1.93
Log Po/w (WLOGP) : 1.74
Log Po/w (MLOGP) : 1.75
Log Po/w (SILICOS-IT) : 1.64
Consensus Log Po/w : 1.75

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.35
Solubility : 0.762 mg/ml ; 0.00448 mol/l
Class : Soluble
Log S (Ali) : -2.53
Solubility : 0.501 mg/ml ; 0.00294 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.17
Solubility : 1.14 mg/ml ; 0.00673 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.53

Safety of [ 1072004-32-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338-P280 UN#:N/A
Hazard Statements:H319-H317 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1072004-32-0 ]

* 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 [ 1072004-32-0 ]

[ 1072004-32-0 ] Synthesis Path-Downstream   1~32

  • 1
  • [ 1072004-32-0 ]
  • [ 1596093-76-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: potassium carbonate / acetonitrile / 4 h / Reflux 2: diisobutylaluminium hydride / dichloromethane / 2 h / 0 - 20 °C / Inert atmosphere
  • 2
  • [ 1072004-32-0 ]
  • [ 106-95-6 ]
  • [ 1629996-54-8 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate In acetonitrile for 4h; Reflux; Allyl bromide (13 mL, 0.15 mmol) was added drop wise to a mixture of A3 (23 g, 0.135 mmol) and K2CO3 (28 g, 0.2 mmol) in CH3CN (460 mL). The mixture was stirred at reflux for 4 h, and then concentrated under reduced pressure. The residue was taken up with water and was extracted with EtOAc. The organic layers were combined, washed with water, dried over MgS04, filtered and the solvent was evaporated. The crude compound (27 g, 95% yield) was used directly in the next reaction step.
With potassium carbonate; potassium iodide In acetone Reflux; General procedure: Step 2: To a solution of methyl 3-hydroxybenzoate (0.95 g, 6.25 mmol), and potassium carbonate (2.59 g, 18.75 mmol), potassium iodide (311.3 mg, 1.9 mmol) in acetone (40 mL), allyl bromide (1.14 g, 9.4 mmol) was added and the mixture was stirred under reflux for 6 hours. The mixture was filtered and the solvent was evaporated. The residue was purified by column chromatography column chromatography on silica gel, and elution with petroleum ether/ethyl acetate (4:1) to obtain methyl 3-allyloxybenzoate (colorless oil, 1.0 g, 83.2% yield).
  • 3
  • [ 860296-12-4 ]
  • [ 67-56-1 ]
  • [ 1072004-32-0 ]
YieldReaction ConditionsOperation in experiment
99% With thionyl chloride Cooling with ice; Reflux;
99% With thionyl chloride for 2h; Cooling with ice; Reflux; 6.a a. Preparation of Methyl 3-bromo-5-fluorobenzoate (25) General procedure: To an ice cold stirred solution of 3-bromo-5-fluorobenzoic acid (4.13 g, 18.9 mmol) in anhydrous methanol (40 mL) was added thionyl chloride (2.05 mL, 28.2 mmol) dropwise. The reaction mixture was allowed to stir for 15 min and then heated to reflux. Upon completion (1 h) the solvent was removed under reduced pressure, and the residue was taken into EtOAc (150 mL). The organic solution was washed with water (2×150 mL), brine (150 mL) and dried over MgSO4. The solids were filtered, and solvent removed under reduced pressure to yield compound 25 (4.00 g, 91% yield) as brown liquid. 1H NMR (300 MHz, CDCl3): δ ppm 7.95-7.93 (m, 1H), 7.64 (ddd, 1H, J=1.4, 2.4, 8.8 Hz), 7.41 (td, 1H, J=2.1, 7.8 Hz), 3.92 (s, 3H). 13C NMR (75 MHz, CDCl3): δ ppm 164.59 (d, J=3.1Hz), 162.25 (d, J=251.9 Hz), 133.36 (d, J=8.0 Hz), 128.54 (d, J=3.3 Hz), 123.38 (d, J=24.5 Hz), 122.60 (d, J=9.2 Hz), 115.48 (d, J=23.1 Hz), 52.66.
87% With thionyl chloride at 0℃; for 3h; Reflux; Methyl 2-fluoro-5-hydroxybenzoate (10c). General procedure: To a solution of 2-fluoro-5-hydroxybenzoic acid(1.56 g, 10 mmol) in anhydrous methanol (10 mL), thionly chloride (1.42 mL, 20mmol) was added dropwise at 0 °C. The reaction was allowed to warm to rt andreflux for 3 h. The solvent was removed under reduced pressure, water wasadded, and the mixture was extracted with DCM (80 mL). The organic layer was washedwith water, saturated brine, dried over anhydrous sodium sulfate, evaporated togive title compound as a white solid (1.5 g, 88% yield), which was used in thefollowing step without any further purification
With sulfuric acid In water Inert atmosphere; Sealed tube; Reflux;
With thionyl chloride
With sulfuric acid Reflux; Synthesis of 3-(allyloxy)-N-methoxybenzamide (1a) General procedure: Step 1: To a solution of 3-hydroxybenzoic acid (1.00 g, 7.24 mmol) in MeOH (30 mL), concentrated H2SO4 (0.5 mL) was added and then stir the solution under reflux overnight. After the solvent was evaporated and water was carefully poured into the residue. The reaction mixture was extracted with ethyl acetate for three times. The combined organic layers were washed by water and NaCl saturated solution and then were dried over MgSO4, filtered, concentrated under reduced pressure without further purification. There was thus obtained methyl 3-hydroxybenzoate, white solid (0.95 g, 86% yield).

  • 4
  • [ 1072004-32-0 ]
  • [ 109431-87-0 ]
  • [ 1895004-04-2 ]
YieldReaction ConditionsOperation in experiment
30% With di-isopropyl azodicarboxylate; triphenylphosphine In tetrahydrofuran at 0 - 20℃; for 1h; Inert atmosphere;
  • 5
  • [ 1072004-32-0 ]
  • [ 1895004-05-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: triphenylphosphine; di-isopropyl azodicarboxylate / tetrahydrofuran / 1 h / 0 - 20 °C / Inert atmosphere 2: sodium hydroxide; water / methanol
  • 6
  • [ 1072004-32-0 ]
  • [ 1895004-17-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: triphenylphosphine; di-isopropyl azodicarboxylate / tetrahydrofuran / 1 h / 0 - 20 °C / Inert atmosphere 2: sodium hydroxide; water / methanol
  • 7
  • [ 1072004-32-0 ]
  • [ 1895004-15-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: triphenylphosphine; di-isopropyl azodicarboxylate / tetrahydrofuran / 1 h / 0 - 20 °C / Inert atmosphere 2: sodium hydroxide; water / methanol 3: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; 1-hydroxy-7-aza-benzotriazole / 20 °C
  • 8
  • [ 1072004-32-0 ]
  • [ 2135323-01-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: triphenylphosphine; di-isopropyl azodicarboxylate / tetrahydrofuran / 1 h / 0 - 20 °C / Inert atmosphere 2: sodium hydroxide; water / methanol 3: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; 1-hydroxy-7-aza-benzotriazole / 20 °C
  • 9
  • [ 1072004-32-0 ]
  • [ 1895003-58-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: triphenylphosphine; di-isopropyl azodicarboxylate / tetrahydrofuran / 1 h / 0 - 20 °C / Inert atmosphere 2: sodium hydroxide; water / methanol 3: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; 1-hydroxy-7-aza-benzotriazole / 20 °C 4: water; hydrogenchloride / 1,4-dioxane / 1 h / 20 °C
  • 10
  • [ 1072004-32-0 ]
  • [ 1895003-61-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: triphenylphosphine; di-isopropyl azodicarboxylate / tetrahydrofuran / 1 h / 0 - 20 °C / Inert atmosphere 2: sodium hydroxide; water / methanol 3: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; 1-hydroxy-7-aza-benzotriazole / 20 °C 4: water; hydrogenchloride / 1,4-dioxane / 1 h / 20 °C
  • 11
  • [ 1072004-32-0 ]
  • [ 101469-92-5 ]
  • [ 1895004-16-6 ]
YieldReaction ConditionsOperation in experiment
43% With di-isopropyl azodicarboxylate; triphenylphosphine In tetrahydrofuran at 0 - 20℃; for 1h; Inert atmosphere;
  • 12
  • [ 1072004-32-0 ]
  • [ 1931097-85-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: potassium carbonate / acetone / 2.5 h / Reflux 2: potassium carbonate; sodium iodide / acetonitrile / 7 h / Reflux
  • 13
  • [ 1072004-32-0 ]
  • [ 1931098-22-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: potassium carbonate / acetone / 2.5 h / Reflux 2: potassium carbonate; sodium iodide / acetonitrile / 7 h / Reflux 3: ethanol / 12 h / 80 °C / Sealed tube
  • 14
  • [ 110-52-1 ]
  • [ 1072004-32-0 ]
  • [ 1931097-57-2 ]
YieldReaction ConditionsOperation in experiment
84% With potassium carbonate In acetone for 2.5h; Reflux; Methyl 3-(4-bromobutoxy)benzoate (11a). General procedure: A mixture of compound10a (144 mg, 0.5 mmol), 1,4-dibromobutane (300 μL, 2.5 mmol), and potassium carbonate (138 mg, 1 mmol) in acetone (4mL) was refluxed for 150 min. After cooled to room temperature, the reactionmixture was poured into water, extracted with DCM (15 mL). The organic layer waswashed with water, saturated brine, dried and concentrated, and the crudeproduct was chromatographed (petroleum ether : DCM=2 : 1) to give titlecompound as colorless oil (86% yield). Spectroscopic data are identical tothose reported in the literature. 1
  • 15
  • [ 6940-78-9 ]
  • [ 1072004-32-0 ]
  • [ 2324171-63-1 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate In N,N-dimethyl-formamide at 20℃;
  • 16
  • [ 1072004-32-0 ]
  • [ 2378002-79-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: potassium carbonate / N,N-dimethyl-formamide / 20 °C 2: sodium hydroxide / methanol; water / 20 °C
  • 17
  • [ 1072004-32-0 ]
  • [ 2378002-72-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: potassium carbonate / N,N-dimethyl-formamide / 20 °C 2: sodium hydroxide / methanol; water / 20 °C 3: oxalyl dichloride; N,N-dimethyl-formamide / dichloromethane / 3 h / 0 - 20 °C
  • 18
  • [ 1072004-32-0 ]
  • [ 2243955-50-0 ]
  • [ 74-88-4 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
480 mg Stage #1: methyl 3-fluoro-5-hydroxybenzoate; (2,5-dimethylphenyl)(6-oxa-3-azabicyclo[3.1.0]hex-3-yl)methanone With caesium carbonate In N,N-dimethyl-formamide at 80℃; Stage #2: methyl iodide With sodium hydride In N,N-dimethyl-formamide; mineral oil at 20℃; for 1h; Inert atmosphere; 91.A A) methyl trans-3-((1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl)oxy)-5-fluorobenzoate To a mixture of (2,5-dimethylphenyl)(6-oxa-3-azabicyclo[3.1.0]hex-3-yl)methanone (406 mg), methyl 3-fluoro-5-hydroxybenzoate (413 mg) and DMF (8 ml) was added cesium carbonate (1520 mg) at room temperature. The reaction mixture was stirred overnight at 80° C., and allowed to cool to room temperature, and iodomethane (1330 mg) and 60% sodium hydride (224 mg) were added thereto. The mixture was stirred under nitrogen atmosphere at room temperature for 1 hr. To the mixture was added water, and the mixture was extracted with ethyl acetate. The organic layer was separated, washed with water and saturated brine, dried over anhydrous sodium sulfate, and concentrated under reduced pressure. The residue was purified by silica gel column chromatography (ethyl acetate/hexane) to give the title compound (480 mg). MS 402.2 [M+H]+.
  • 19
  • [ 1072004-32-0 ]
  • [ 2602294-10-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: potassium iodide; potassium carbonate / acetone / 6 h / 70 °C / Inert atmosphere; Sealed tube 2.1: lithium hydroxide monohydrate / tetrahydrofuran; water / 2 h / 80 °C / Inert atmosphere; Sealed tube 3.1: tetrahydrofuran / 0.5 h / 20 °C / Inert atmosphere; Sealed tube 3.2: Inert atmosphere; Sealed tube
  • 20
  • [ 1072004-32-0 ]
  • [ 2025240-82-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: potassium iodide; potassium carbonate / acetone / 6 h / 70 °C / Inert atmosphere; Sealed tube 2: lithium hydroxide monohydrate / tetrahydrofuran; water / 2 h / 80 °C / Inert atmosphere; Sealed tube
Multi-step reaction with 2 steps 1: potassium carbonate; potassium iodide / acetone / 6 h / Reflux 2: sodium hydroxide / methanol; water / 3 h / Reflux
  • 21
  • [ 1072004-32-0 ]
  • [ 2602293-82-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: potassium iodide; potassium carbonate / acetone / 6 h / 70 °C / Inert atmosphere; Sealed tube 2.1: lithium hydroxide monohydrate / tetrahydrofuran; water / 2 h / 80 °C / Inert atmosphere; Sealed tube 3.1: tetrahydrofuran / 0.5 h / 20 °C / Inert atmosphere; Sealed tube 3.2: Inert atmosphere; Sealed tube 4.1: dichloro(pentamethylcyclopentadienyl)rhodium (III) dimer; silver carbonate; copper diacetate; silver hexafluoroantimonate / N,N-dimethyl-formamide / 12 h / 80 °C / Sealed tube; Inert atmosphere
  • 22
  • [ 1458-98-6 ]
  • [ 1072004-32-0 ]
  • [ 1629996-54-8 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; potassium iodide In acetone at 70℃; for 6h; Inert atmosphere; Sealed tube;
  • 23
  • [ 3107-19-5 ]
  • [ 1072004-32-0 ]
  • [ 2597986-58-6 ]
YieldReaction ConditionsOperation in experiment
89% With caesium carbonate In 1-methyl-pyrrolidin-2-one at 120℃; for 1h; 53 Intermediate 43B: methyl 3-(2,6-dichloro-4-nitrophenoxy)-5-fluorobenzoate To a solution of methyl 3-fluoro-5-hydroxybenzoate (0.200 g, 1.176 mmol) and 1,3-dichloro-2-fluoro-5-nitrobenzene (0.370 g, 1.763 mmol) in NMP (4.70 ml) was added Cs2CO3 (0.766 g, 2.351 mmol). The reaction was heated to 120 °C. After 1 hour, the reaction was cooled. Water was added; a precipitate formed, but most material could not be collected by filtration. The filtrate was extracted three times with EtOAc. The organic layers were washed with 10% LiCl solution, then combined with solid material from filtration. The material was absorbed onto silica gel. The residue was purified via ISCO ( 12g column; Hex/EtOAc;0 to 30% gradient) to give methyl 3-(2,6-dichloro-4- nitrophenoxy)-5-fluorobenzoate (0.375 g, 1.041 mmol, 89 % yield). 1H NMR (400 MHz, CHLOROFORM-d) d 8.35 (s, 2H), 7.54 - 7.49 (m, 1H), 7.22 (s, 1H), 6.85 (dt, J=9.0, 2.4 Hz, 1H), 3.91 (s, 3H)
  • 24
  • [ 1072004-32-0 ]
  • [ 2597983-00-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: caesium carbonate / 1-methyl-pyrrolidin-2-one / 1 h / 120 °C 2: ammonium chloride; iron / ethanol / 2.5 h / 80 °C 3: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; triethylamine / N,N-dimethyl-formamide / 16 h 4: diethyl ether / 0.75 h / Cooling with ice 5: diethylamino-sulfur trifluoride / dichloromethane / 1.5 h / Cooling with acetone-dry ice
  • 25
  • [ 1072004-32-0 ]
  • [ 2597986-59-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: caesium carbonate / 1-methyl-pyrrolidin-2-one / 1 h / 120 °C 2: ammonium chloride; iron / ethanol / 2.5 h / 80 °C
  • 26
  • [ 1072004-32-0 ]
  • [ 2597986-60-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: caesium carbonate / 1-methyl-pyrrolidin-2-one / 1 h / 120 °C 2: ammonium chloride; iron / ethanol / 2.5 h / 80 °C 3: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; triethylamine / N,N-dimethyl-formamide / 16 h
  • 27
  • [ 1072004-32-0 ]
  • [ 2597986-61-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: caesium carbonate / 1-methyl-pyrrolidin-2-one / 1 h / 120 °C 2: ammonium chloride; iron / ethanol / 2.5 h / 80 °C 3: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; triethylamine / N,N-dimethyl-formamide / 16 h 4: diethyl ether / 0.75 h / Cooling with ice
  • 28
  • [ 455-68-5 ]
  • [ 1072004-32-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 1,2,3-trimethoxybenzene; (1,5-cyclooctadiene)(methoxy)iridium(I) dimer; 3,4,7,8-Tetramethyl-o-phenanthrolin / 2-methyltetrahydrofuran / 16 h / 80 °C / Inert atmosphere 2: copper(II) bis(trifluoromethanesulfonate); pyridine / 2-methyltetrahydrofuran; N,N-dimethyl acetamide / 0.33 h / 120 °C
  • 29
  • [ 1016979-31-9 ]
  • [ CAS Unavailable ]
  • [ 455-68-5 ]
  • [ 1072004-32-0 ]
  • [ 2640740-16-3 ]
YieldReaction ConditionsOperation in experiment
With pyridine; copper(II) bis(trifluoromethanesulfonate) In 2-methyltetrahydrofuran; N,N-dimethyl acetamide at 120℃; for 0.333333h;
  • 30
  • [ 1072004-32-0 ]
  • [ 2840557-89-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: potassium carbonate; potassium iodide / acetone / 6 h / Reflux 2: sodium hydroxide / methanol; water / 3 h / Reflux 3: oxalyl dichloride; N,N-dimethyl-formamide / dichloromethane / 0.5 h / 0 °C / Inert atmosphere 4: potassium carbonate / water; diethyl ether / 0.5 h / 0 °C 5: 3-methyl-1,4,2-dioxazol-5-one; dichloro(pentamethylcyclopentadienyl)rhodium (III) dimer; copper diacetate; silver hexafluoroantimonate / 1,2-dichloro-ethane / 12 h / 70 °C / Inert atmosphere
  • 31
  • [ 1072004-32-0 ]
  • [ 2840558-17-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: potassium carbonate; potassium iodide / acetone / 6 h / Reflux 2: sodium hydroxide / methanol; water / 3 h / Reflux 3: oxalyl dichloride; N,N-dimethyl-formamide / dichloromethane / 0.5 h / 0 °C / Inert atmosphere
  • 32
  • [ 1072004-32-0 ]
  • [ 2840558-03-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: potassium carbonate; potassium iodide / acetone / 6 h / Reflux 2: sodium hydroxide / methanol; water / 3 h / Reflux 3: oxalyl dichloride; N,N-dimethyl-formamide / dichloromethane / 0.5 h / 0 °C / Inert atmosphere 4: potassium carbonate / water; diethyl ether / 0.5 h / 0 °C
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