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[ CAS No. 2631-77-8 ] {[proInfo.proName]}

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Chemical Structure| 2631-77-8
Chemical Structure| 2631-77-8
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Quality Control of [ 2631-77-8 ]

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Product Details of [ 2631-77-8 ]

CAS No. :2631-77-8 MDL No. :MFCD00003321
Formula : C7H4I2O2 Boiling Point : -
Linear Structure Formula :C6H2I2(OH)CHO InChI Key :MYWSBJKVOUZCIA-UHFFFAOYSA-N
M.W : 373.91 Pubchem ID :75829
Synonyms :

Calculated chemistry of [ 2631-77-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 59.29
TPSA : 37.3 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.83
Log Po/w (XLOGP3) : 2.88
Log Po/w (WLOGP) : 2.41
Log Po/w (MLOGP) : 2.57
Log Po/w (SILICOS-IT) : 3.44
Consensus Log Po/w : 2.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.31
Solubility : 0.0183 mg/ml ; 0.0000489 mol/l
Class : Moderately soluble
Log S (Ali) : -3.32
Solubility : 0.178 mg/ml ; 0.000475 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.61
Solubility : 0.0909 mg/ml ; 0.000243 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.82

Safety of [ 2631-77-8 ]

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

Application In Synthesis of [ 2631-77-8 ]

* 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 [ 2631-77-8 ]

[ 2631-77-8 ] Synthesis Path-Downstream   1~24

  • 1
  • [ 2631-77-8 ]
  • [ 94-02-0 ]
  • [ 101422-40-6 ]
YieldReaction ConditionsOperation in experiment
With piperidine; In ethanol; General procedure: 3-Carbonyl coumarins were obtained by Knoevenagel cyclization between substituted salicylaldehydes (1 mmol) and methyl acetoacetate (1 mmol) or ethyl benzoylacetate (1 mmol) in ethanol (25 mL) with catalytic amounts of piperidine. The ethyl ester of coumarin-3-carboxylic acid was prepared by Knoevenagel reaction between diethyl malonate (1 mmol) and the appropriate salicylaldehyde (1 mmol) with catalytic amounts of piperidine in ethanol (50 mL). Then, if there was an hydroxyl group at position 7, etherification was performed by adding a suitable benzyl bromide (1 mmol) or cycloheptyl bromide (1 mmol), and potassium carbonate (1 mmol) in anhydrous acetone (100 mL), using N,N'-dicyclohexyl-18-crown-6-ether (1 mmol) as a chelating agent. Final products were purified by chromatography. Ethyl ester derivatives (1 mmol) were dissolved and stirred at room temperature in a solution of LiOH.H2O (6 mmol) in H2O/MeOH (1:5, v/v; 50 mL); then HCl 3 N (50 mL) was added. The suspension was filtered and the solid was dried under vacuum. 3-Carboxyhydrazido derivatives were obtained by dissolving at reflux 3-coumarin carboxylic acid (1 mmol) in thionyl chloride (20 mL). After solvent evaporation under vacuum, the reactive acyl chloride (1 mmol) was reacted with a suitable hydrazine hydrochloride (2 mmol) in the presence of sodium acetate (2 mmol) in H2O/CH3CN (1/4, v/v).
  • 2
  • [ 90-02-8 ]
  • [ 2631-77-8 ]
YieldReaction ConditionsOperation in experiment
72% With sodium periodate; sulfuric acid; iodine; potassium iodide; sodium sulfite; In water; acetic acid; at 25℃; for 3h; General procedure: Iodination of phenol (1d) in the presence of Na2SO3 (typical procedure). A 100-mL round-bottom flask was charged with a solution of 3 mmol of phenol in 10 mL of acetic acid, and a solution of KI3 and Na2SO3 (prepared preliminarily by addition of 3 mmol of iodine and 3 mmol of Na2SO3 to a solution of 3 mmol of potassium iodide in 3 mL of water) was added rapidly. At the same time, a solution of 3 mmol of NaIO4 in 5 mL of water was added, and 0.5 mL of sulfuric acid was rapidly added using a pressure-equalizing dropping funnel. The mixture was stirred at 25C, the progress of the reaction being monitored by TLC. When the reaction was complete, the mixture was poured into ice-cold water, and the solid product was separated by vacuum filtration, washed twice with deionized water, and dried.
  • 3
  • [ 2631-77-8 ]
  • [ 105-53-3 ]
  • [ 99970-76-0 ]
YieldReaction ConditionsOperation in experiment
With piperidine; In ethanol; General procedure: 3-Carbonyl coumarins were obtained by Knoevenagel cyclization between substituted salicylaldehydes (1 mmol) and methyl acetoacetate (1 mmol) or ethyl benzoylacetate (1 mmol) in ethanol (25 mL) with catalytic amounts of piperidine. The ethyl ester of coumarin-3-carboxylic acid was prepared by Knoevenagel reaction between diethyl malonate (1 mmol) and the appropriate salicylaldehyde (1 mmol) with catalytic amounts of piperidine in ethanol (50 mL). Then, if there was an hydroxyl group at position 7, etherification was performed by adding a suitable benzyl bromide (1 mmol) or cycloheptyl bromide (1 mmol), and potassium carbonate (1 mmol) in anhydrous acetone (100 mL), using N,N'-dicyclohexyl-18-crown-6-ether (1 mmol) as a chelating agent. Final products were purified by chromatography. Ethyl ester derivatives (1 mmol) were dissolved and stirred at room temperature in a solution of LiOH.H2O (6 mmol) in H2O/MeOH (1:5, v/v; 50 mL); then HCl 3 N (50 mL) was added. The suspension was filtered and the solid was dried under vacuum. 3-Carboxyhydrazido derivatives were obtained by dissolving at reflux 3-coumarin carboxylic acid (1 mmol) in thionyl chloride (20 mL). After solvent evaporation under vacuum, the reactive acyl chloride (1 mmol) was reacted with a suitable hydrazine hydrochloride (2 mmol) in the presence of sodium acetate (2 mmol) in H2O/CH3CN (1/4, v/v).
  • 4
  • (1S)-1-(β-naphthylmethyl)-1,2-ethylenediamine [ No CAS ]
  • [ 2631-77-8 ]
  • N,N'-bis(3',5'-diiodosalicylidene)-(1S)-(β-naphthylmethyl)-1,2-ethylenediamine [ No CAS ]
  • 5
  • (1S)-(α-naphthylmethyl)-1,2-ethylenediamine dihydrochloride [ No CAS ]
  • [ 2631-77-8 ]
  • N,N'-bis(3',5'-diiodosalicylidene)-(1S)-(α-naphthylmethyl)-1,2-ethylenediamine [ No CAS ]
  • 6
  • [ 2631-77-8 ]
  • [ 62779-70-8 ]
  • N,N'-bis(3',5'-diiodosalicylidene)-(1S)-phenyl-1,2-ethylenediamine [ No CAS ]
  • 7
  • [ 2631-77-8 ]
  • [ 85612-60-8 ]
  • N,N'-bis(3',5'-diiodosalicylidene)-(1S)-benzyl-1,2-ethylenediamine [ No CAS ]
  • 8
  • [ 2631-77-8 ]
  • [ 208725-29-5 ]
  • N,N'-bis(3',5'-diiodosalicylidene)-[1R-(1α,2α,5α)]-2-amino-7,7-dimethyl-2-bicyclo[3.3.1]heptane-ethanamine [ No CAS ]
  • 9
  • 2,6-bis[4-hydroxy-3,5-di(tert-butyl)phenyl]aniline [ No CAS ]
  • [ 2631-77-8 ]
  • 3,5,3'',5''-Tetra-tert-butyl-2'-[1-(2-hydroxy-3,5-diiodo-phenyl)-meth-(E)-ylidene]-amino}-[1,1';3',1'']terphenyl-4,4''-diol [ No CAS ]
  • 10
  • [ 2631-77-8 ]
  • [ 98-59-9 ]
  • [ 904324-23-8 ]
  • 11
  • [ 2631-77-8 ]
  • [ 958876-86-3 ]
  • [ 958635-03-5 ]
  • 12
  • [ 2631-77-8 ]
  • [ 958634-97-4 ]
  • [ 958635-08-0 ]
  • 13
  • [ 2631-77-8 ]
  • [ 1097192-03-4 ]
  • C29H27I2N3O [ No CAS ]
  • 14
  • [ 2631-77-8 ]
  • [ 1097192-02-3 ]
  • C25H15F2I2NO [ No CAS ]
  • 15
  • [ 2631-77-8 ]
  • [ 17798-71-9 ]
  • C27H21I2NO [ No CAS ]
  • 16
  • [ 2631-77-8 ]
  • [ 340187-66-8 ]
  • C27H21I2NO3 [ No CAS ]
  • 17
  • [ 2631-77-8 ]
  • [ 340187-67-9 ]
  • C33H33I2NO [ No CAS ]
  • 18
  • [ 2631-77-8 ]
  • [ 109-77-3 ]
  • [ 122-52-1 ]
  • [ 1170000-24-4 ]
  • 19
  • [ 2631-77-8 ]
  • [ 590-17-0 ]
  • [ 944682-30-8 ]
  • 20
  • [ 2631-77-8 ]
  • [ 106-96-7 ]
  • [ 359644-42-1 ]
YieldReaction ConditionsOperation in experiment
93% With potassium carbonate; In N,N-dimethyl-formamide; at 0 - 20℃; for 10h; General procedure: Salicylaldehyde was dissolved in DMF (5 mL, distilled from CaH2). Propargyl bromide andpotassium carbonate were added at 0 C, and the reaction mixture was stirred at roomtemperature for prescribed time indicated. After completion of the reaction (monitored byTLC), water (10 mL) was added and extracted with ethyl acetate (3x15 mL). The combinedorganic layers were washed with brine, dried over Na2SO4, filtered, and concentrated underreduced pressure. Subsequent column chromatography using silica gel with ethylacetate-hexanes yielded the corresponding 2-(prop-2-ynyloxy)benzaldehydes in good yield.
  • 21
  • [ 2631-77-8 ]
  • [ 112245-13-3 ]
  • [ 778625-56-2 ]
YieldReaction ConditionsOperation in experiment
79% With sodium sulfate; In ethanol; for 16h;Reflux; General procedure: Commercially available salicylaldehyde (1 mmol) and sodium sulfate(0.5 g) were added to a solution of (S)-tert-leucinol (1 mmol) or Lvalinol(1 mmol) in ethanol (20 mL). The reaction mixture was stirredunder reflux for 16 h, filtered, and concentrated under reducedpressure. The reaction mixture was then dissolved in dichloromethane(10 mL) and washed with water (3 × 10 mL) and brine (15 mL). Theorganic layer was dried and concentrated under reduced pressure toleave the crude product, which was purified by column chromatographyon silica gel (8:2 hexane/ethyl acetate) to yield the pure ligand. (S)-2-(N-3,5-Diiodosalicylidene)-amino-3,3-dimethyl-1-butanol(10, Table 4):.22,36 Yellow solid, 79%, mp 164-165 C (lit. mp163-164);22 1H NMR δH (300 MHz) 1.00 (9H, s), 2.53 (1H, brs),3.08 (1H, dd, J = 9.5 and 2.5 Hz), 3.68 (1H, dd, J = 11.1 and 9.8 Hz),3.93-4.07 (1H, brm), 7.51 (1H, d, J = 2.1 Hz), 8.01 (1H, d, J = 2.1Hz), 8.10 (1H, s); IR νmax/cm-1 (KBr) 3320, 2965, 1638, 1479, 1217,1060; [α]D20 = -18.5 (c 0.1, acetone), lit.22 [α]D20 = -16.6 (c 1.0 for S inacetone).
  • 22
  • [ 2631-77-8 ]
  • [ 5509-65-9 ]
  • [ 894810-11-8 ]
YieldReaction ConditionsOperation in experiment
65% With formic acid; In ethanol; at 20℃; for 3h; General procedure: To a stirred solution of 3,5-dichlorosalicylaldehyde (2.00 g,10.47 mmol) in ethanol (20 mL) was slowly added 2,6-difluoroaniline (1.37 g, 10.47 mmol) at room temperature in the presence of trace amount of formic acid as a catalyst. The reaction mixture was stirred at room temperature for 3 h. Orange crystals were formed and then filtered. The product was obtained in 64%yield (2.74 g). 1H NMR data (500.13 MHz, CDCl3, 298 K): δ 13.77(s, 1H, OH), 8.87 (s, 1H, NCH), 7.48 (d, 4JHH 2.5, 1H, salicyl-H), 7.31(d, 4JHH 2.5, 1H, salicyl-H), 7.23e7.16 (m, 1H, aniline-H), 7.06e6.98(m, 2H, aniline-H). 13C NMR data (125.77 MHz, CDCl3, 298 K):δ 166.50 (HCN), 157.61 (d, CF), 156.22 (COH), 155.57 (d, CF), 133.61(salicyl-CH), 130.50 (salicyl-CH), 128.15 (t, aniline-CN), 124.14(t, CCHN), 123.90 (CCl), 123.35 (CCl), 120.68 (aniline-CH), 112.64(d, aniline-CH). Elemental analysis for C13H7Cl2F2NO: C, 51.68; H,2.34; N, 4.64%. Found C, 51.89; H, 2.31; N, 4.66%.
  • 23
  • [ 2631-77-8 ]
  • [ 109-76-2 ]
  • [ 1088976-74-2 ]
YieldReaction ConditionsOperation in experiment
68% In ethanol;Reflux; General procedure: To a stirred ethanolic (25 mL) solution of 3,5-dihalosalicylaldehyde(2 mmol) was added an ethanolic (25 mL) solutionof the diamine (1 mmol). The reaction mixture was refluxedfor 1-3 h at 80-90 C in a water bath. The resulting solutionwas cooled to room temperature, and the resulting precipitatewas collected by suction filtration and washed withcold ethanol (3 × 10 mL) to afford the desired Schiff base. Single crystals of the isen, bspn and isbn suitable for X-ray diffraction experiments were obtained by slow evaporationof the hot ethanolic solution of the compounds.
  • 24
  • [ 2631-77-8 ]
  • [ 109-77-3 ]
  • C10H4I2N2O [ No CAS ]
YieldReaction ConditionsOperation in experiment
With piperidine; In ethanol; at 20℃; General procedure: To a stirred solution of salicylaldehyde (1 mmol) and malononitrile (1 mmol) in ethanol (5 ml), was added piperidine (40 mol %) and allowed stirring until the formation of precipitate. To this formed precipitate, was added azido ketone (1.5 mmol) and stirring was continued for the specified time. The progress of the reaction was monitored by thin layer chromatography using ethyl acetate: pet ether (3: 7) as an eluent. After the specified reaction time the ethanol was removed under vacuo and the crude product was purified by flash chromatography on silica gel (neutralized with five drops triethyl amine) (petroleum ether-ethyl acetate, 90/10-75/25).
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Technical Information

? Acidity of Phenols ? Alkyl Halide Occurrence ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bucherer-Bergs Reaction ? Chan-Lam Coupling Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Chaykovsky Reaction ? Corey-Fuchs Reaction ? Electrophilic Substitution of the Phenol Aromatic Ring ? Etherification Reaction of Phenolic Hydroxyl Group ? Fischer Indole Synthesis ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Halogenation of Phenols ? Hantzsch Dihydropyridine Synthesis ? Henry Nitroaldol Reaction ? Hiyama Cross-Coupling Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Julia-Kocienski Olefination ? Kinetics of Alkyl Halides ? Knoevenagel Condensation ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Mukaiyama Aldol Reaction ? Nozaki-Hiyama-Kishi Reaction ? Oxidation of Phenols ? Passerini Reaction ? Paternò-Büchi Reaction ? Pechmann Coumarin Synthesis ? Petasis Reaction ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Dihalides ? Reformatsky Reaction ? Reimer-Tiemann Reaction ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Stetter Reaction ? Stobbe Condensation ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Tebbe Olefination ? Ugi Reaction ? Vilsmeier-Haack Reaction ? Wittig Reaction ? Wolff-Kishner Reduction
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