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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
Structure of 2631-77-8 * Storage: {[proInfo.prStorage]}

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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   1~11

  • 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 ]
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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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