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[ CAS No. 32024-15-0 ] {[proInfo.proName]}

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Chemical Structure| 32024-15-0
Chemical Structure| 32024-15-0
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Quality Control of [ 32024-15-0 ]

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Product Details of [ 32024-15-0 ]

CAS No. :32024-15-0 MDL No. :MFCD00674091
Formula : C9H9IO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :MVPNBXPAUYYZAF-UHFFFAOYSA-N
M.W : 292.07 Pubchem ID :2778113
Synonyms :

Calculated chemistry of [ 32024-15-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 57.53
TPSA : 35.53 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.1
Log Po/w (XLOGP3) : 1.98
Log Po/w (WLOGP) : 2.12
Log Po/w (MLOGP) : 1.69
Log Po/w (SILICOS-IT) : 2.96
Consensus Log Po/w : 2.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.04
Solubility : 0.265 mg/ml ; 0.000908 mol/l
Class : Soluble
Log S (Ali) : -2.35
Solubility : 1.3 mg/ml ; 0.00445 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.54
Solubility : 0.0835 mg/ml ; 0.000286 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.05

Safety of [ 32024-15-0 ]

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

Application In Synthesis of [ 32024-15-0 ]

* 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 [ 32024-15-0 ]

[ 32024-15-0 ] Synthesis Path-Downstream   1~14

  • 1
  • [ 141-82-2 ]
  • [ 32024-15-0 ]
  • (E)-3-iodo-4,5-dimethoxycinnamic acid [ No CAS ]
  • 2
  • [ 32024-15-0 ]
  • [ 5468-22-4 ]
YieldReaction ConditionsOperation in experiment
95% With sodium chlorite; sodium dihydrogenphosphate; 2-methyl-but-2-ene; In water; tert-butyl alcohol; at 20℃; for 4h;Inert atmosphere; 3-Iodo-4,5-dimethoxybenzaldehyde (913 mg, 3.12 mmol) and 2-methyl-2-butene (3.10 mL) were dissolved in tert-butanol (10.0 mL), and a solution of 80% sodium chlorite (564 mg, 6.24 mmol) and monobasic sodium phosphate (487 mg 4.06 mmol) in water (7.00 mL) was added dropwise. The mixture was stirred for 4 h at room temperature. The solvent was removed in vacuo and the residue was diluted with water (40.0 mL). The pH of the solution was adjusted to 10 with 1 M aqueous NaOH, the aqueous phase was extracted with ether (2×20.0 mL). The aqueous layers were acidified to pH 2 by dropwise addition of 3 M aqueous HCl and extracted with ethyl acetate (3×25.0 mL). The combined organic layers were dried over anhydrous MgSO4 and the solvent was removed in vacuo to give a white solid. (Yield: 915 mg, 2.97 mmol, 95%). 1H NMR (d6-DMSO, 400 MHz, 20C): δ = 13.14 (br. s., 1H, COOH), 7.88 (d, J = 2.0 Hz, 1H,ArH), 7.53 (d, J = 1.8 Hz, 1H, ArH), 3.86 (s, 3H, OCH3), 3.77 (s, 3H, OCH3). 13C NMR (d6-DMSO, 100 MHz, 20C): δ = 166.5, 152.9, 152.8, 132.1, 129.3, 114.6, 93.2, 60.9, 56.9. ESMS calcd for C9H8IO4 [M-H]- : 306.9743, found 306.9750
With sodium chlorite; aminosulfonic acid; In water; acetonitrile; at 20℃; for 0.833333h; To a stirred solution of <strong>[32024-15-0]3-iodo-4,5-dimethoxybenzaldehyde</strong> (25.0 g, 85.6 mmol) in CH3CN [(800 ML)] at room temperature, was added a solution of sulfamic acid (10.65 g, 109 mmol) in [H20] (135 mL). To this was added, dropwise, a solution of NaClO2 (12.65 g, 112 mmol) in H20 (135 mL) over 20 min period. After stirring for a [FURTHER 30] min at room temperature, the solvent was removed in vacuo. The reaction was diluted [WITLI I.] HCl (700 mL) and extracted with EtOAc (3 x 300 mL). The combined organic layers were washed with brine (600 mL), dried over [NA2S04] and concentrated in vacuo to give 3,4- dimethoxy-5-iodobenzoic acid (26 [G).] The product was used without further purification.
  • 3
  • [ 32024-15-0 ]
  • 3-iodo-4,5-dimethoxy-benzaldehyde-((<i>E</i>)-oxime ) [ No CAS ]
YieldReaction ConditionsOperation in experiment
99% With hydroxylamine hydrochloride; 13as) In analogy to Example 13ap), from 3-iodo-4,5-dimethoxy-benzaldehyde and hydroxylamine hydrochloride there is obtained the corresponding 3-iodo-4,5-dimethoxy-benzaldehyde oxime as a colourless solid. Yield: 99%.
  • 4
  • [ 5438-36-8 ]
  • [ 32024-15-0 ]
YieldReaction ConditionsOperation in experiment
9.78 g (93%) With potassium carbonate; In N,N-dimethyl-formamide; Preparation of 3,4-Dimethoxy-5-iodobenzaldehyde lodomethane (2.5 mL, 40 mmoles) was added to a mixture of 5-iodovanillin (10 g, 36 mmoles), potassium carbonate (25 g, 180 mmoles) in DMF (100 ml) and the resulting mixture was stirred at room temperature for 16 hours. The mixture was poured into water (0.5 L) and extracted with ethyl acetate (2*200 mL). The combined organic phases were washed with water (200 mL), dried over MgSO4 and evaporated in vacuo to afford 9.78 g (93%) of 3,4-dimethoxy-5-iodobenzaldehyde, m.p. 58-63 C.
  • 5
  • [ 5438-36-8 ]
  • [ 77-78-1 ]
  • [ 32024-15-0 ]
YieldReaction ConditionsOperation in experiment
96% With potassium carbonate; In N,N-dimethyl-formamide; at 120℃; This compound was prepared on a 0.27-mol scale using the method of Nimgirawath [28]. The crude product was recrystallized (4:1 ethanol:water) to give 25.2 g (96%) of 11 as a white solid, mp 71-72 C (lit [28] mp 71-72 C). IR: 2832, 2730, 2693 cm-1; 1H NMR (300 MHz): δ 9.83 (s, 1H), 7.85 (d, 1H, J = 1.7 Hz), 7.41 (d, 1H, J = 1.7 Hz), 3.93 (s, 3H), 3.92 (s, 3H); 13C NMR (75 MHz): δ 189.7, 154.2, 153.0, 134.7, 133.9, 111.0, 92.1, 60.7, 56.1.
96% 5-Iodo-3,4-dimethoxybenzaldehyde (2). A procedure of Nimgirawath’ was modified.A 250-mL, three-necked, round-bottomed flask, equipped with a magnetic stirrer, anaddition funnel and a condenser was charged with 25.0 g (90 mmol) of 1, 100 mL ofDMF and 37.0 g (0.27 mol) of anhydrous K2C03 and stirred for 10 mm. The reactionmixture was placed in a preheated oil bath at 120 C for 15 mm and 34.0 g (0.27 mol) ofdimethyl sulfate added dropwise via a slow portion-wise process over 1 h. The reaction mixture was stirred at 120 C for 18 h and then cooled. The mixture was cautiously added to 400 mL of distilled water and was stirred for 30 mm. The crude product formed was collected and the product was recrystallized from 80:20 ethanol:water to give 25.2 g(96%) of 2 as a white solid, mp 71-72 C (lit’ mp 71-72 C). IR: 2832, 2730, 2693 cm1
  • 6
  • [ 32024-15-0 ]
  • [ 4482-29-5 ]
  • [ 120-14-9 ]
  • 7
  • [ 32024-15-0 ]
  • [ 543-24-8 ]
  • 4-[1-(3-Iodo-4,5-dimethoxy-phenyl)-meth-(Z)-ylidene]-2-methyl-4H-oxazol-5-one [ No CAS ]
  • 8
  • [ 32024-15-0 ]
  • [ 2181-42-2 ]
  • 2-(3-Iodo-4,5-dimethoxy-phenyl)-oxirane [ No CAS ]
  • 9
  • [ 5438-36-8 ]
  • [ 74-88-4 ]
  • [ 32024-15-0 ]
YieldReaction ConditionsOperation in experiment
98% General procedure: The methylation reaction of halogenated vanillin derivative (1a-1c) were generally conducted based on the previously reported procedure. 19 In brief, into a solution of halogenated vanillin (1a, 1b, or 1c)(10.17 mmol) in CH2Cl2 (135.0 mL), an aqueous solution of 1.6MNaOH (75.0 mL) and tetrabutylammonium iodide (TBAI) (15.25 mmol)were added. The reaction was stirred until a clear solution was observed. Methyl iodide (120.5 mmol) was added to a solution mixture and stirred for 16 h at room temperature. The reaction was quenchedwith 6M HCl and extracted with CH2Cl2. The organic layer was subsequently washed with H2O followed by saturated NaCl solution. The solution was subsequently dried over Na2SO4 and concentrated todryness, affording crude product as yellow solid. The crude product waspurified by column chromatography to give white solid product 2a-2c.
97% With tetra(n-butyl)ammonium hydrogensulfate; sodium hydroxide; In dichloromethane; at 20℃; for 12h; General procedure: Following an adaptation of the procedure of McKillop et al.7, anaqueous solution of 1.20 g of NaOH (30 mmol, 3.0 eq.) in 50 mL of deionized water was added to astirring solution of 2.31 g (10 mmol) of 2-bromo-isovanillin (2-bromo-3-hydroxy-4-methoxybenzaldehyde)in 50 mL of dichloromethane. Next, phase transfer catalyst was added, as 3.40 g of eithertetrabutylammonium hydrogen sulfate (TBAHS, 10.0 mmol, 1.0 eq.) or recycled catalyst (assuming thatthe recovered catalyst is tetrabutylammonium hydroxide, 2.6 g is 10 mmol, 1.0 eq). Once dissolved, 17g (120 mmol, 12 eq.) of methyl iodide was then added to the mixture and the reaction was allowed tostir at room temperature. Reaction progress was monitored by HPLC. As monitored by HPLC, reactionprogress generally showed complete turnover to product with no side products by 3 hours, however thesolution was typically allowed to stir overnight for convenience. The reaction mixture was extracted with3 x 50 mL portions of CH2Cl2. The combined organic extracts were washed with brine and deionizedwater, dried over MgSO4, filtered, and concentrated by evaporation under reduced pressure to yield aeither a white or yellow solid. To remove catalyst, the solid was first ground to a fine powder with amortar and pestle. This solid was poured on top of a 2 - 3 cm layer of dry silica gel in a 3 - 4 cm (I.D.)sintered glass fritted Buchner funnel. The solid was extracted with 1:5 ethyl acetate:hexanes in 75 mLportions by pouring the solvent mixture over the dry solids with vacuum suction to collect the solutionin a round bottom flask. Allow the solids to dry between solvent portions for best separation. The first1250 mL typically contained 85 - 95% of pure product. The combined eluent was evaporated to drynessunder reduced pressure to afford a dense, white, flakey solid (2.06 g, 90%). If the product was found tocontain non-halogenated contaminants from the previous step, pure halogenated product was easilyobtained by recrystallization from hexanes. The phase transfer catalyst, presumably a mixture oftetrabutylammonium salts, was recovered by either scooping it out of the filter or by eluting with ethylacetate.
87% To a solution of 3-iodo-4-hydroxy-5-methoxybenzaldehyde (1.05 g, 3.78 mmol) in CH2Cl2 (50.0 mL) was added aqueous NaOH solution (1.93 g in 30.0 mL of water) and tbutylammonium iodide (2.09 g, 5.66 mmol) and stirred until clear. Methyl iodide (2.80 mL, 45.8 mmol) was added to the reaction mixture and stirred for 12 h at room temperature. The reaction was quenched with 6N HCl, and the organic product was extracted with CH2Cl2, washed with brine, dried, and concentrated to give a solid. The solid was chromatographed (pentane:dichloromethane, 1:1) to give a white solid. (Yield: 957 mg, 3.28 mmol, 87%). 1H NMR (d1-CDCl3, 400 MHz, 20C): δ = 9.81 (s, 1H, C(O)H), 7.83 (d, J = 1.8 Hz, 1H, ArH), 7.39 (d, J = 1.8 Hz, 1H, ArH), 3.91 (m, 6H, 2x OCH3). 13C NMR (d1-CDCl3, 100 MHz, 20C): δ = 189.7, 154.1, 153.0, 134.6, 133.9, 111.1, 92.1, 60.6, 56.1. ESMS calcd for C9H10IO3 [M+H]+ : 292.9669, found 292.9675.
57% Preparation of 7-ethoxy-4-(3-iodo-4,5-dimethoxybenzyl)isoquinolin-8-ol hydrochloride 723-lodo-4,5-dimethoxybenzaldehvde RBO 40110In a 100 mL round bottom flask 3-iodo-4-hydroxy-5-methoxybenzaldehyde (1 .0 g, 3.60 mmol) was dissolved in acetone (50 mL) and K2CO3 (746 mg, 5.40 mmol) was added at RT. The reaction mixture was stirred at RT for 30 min, then iodomethane (766 mg, 5.40 mmol) was added and reaction was stirred at reflux for another 4 h. Acetone was removed and the residue was taken back in EtOAc (50 mL) and H2O (50 ml_). The aqueous layer was further extracted with EtOAc (3x50 ml_). The combined rganics layers were washed with brine (50 ml_), dried over Na2SO4, filtered and concentrated to dryness to give 3-iodo-4,5-dimethoxybenzaldehyde RBO 40110 (603 mg, 57% yield) as a brown oil.RBO 40110MW: 292.07; Yield: 57%; Brown oil.1H-NMR (CDCIs, δ): 3.93 (s, 6H, 2xOMe), 7.41 (s, 1 H, ArH), 7.84 (s, 1 H, ArH), 9.82 (s, 1 H, CHO).MS-ESI m/z (% rel. Int.): 293 ([MH]+, 100).HPLC: Method A, XBridge column, detection UV 254 nm, RT = 5.53 min, peak area 97.0%.
With potassium carbonate; In N,N-dimethyl-formamide; 3,4-Dimethoxy-5-iodo-benzaldehyde (compound 102, FIG. 1) A mixture of 5-iodovanillin (7 g, 25.18 mmole), potassium carbonate (8.78 g, 63.53 mmole) and iodomethane (6.43 g, 45.30 mmole) was suspended in 60 mL of DMF and stirred at room temperature for 14 hours. The reaction mixture was quenched with water and extracted with diethyl ether. The organic layer was dried over MgSO4, filtered and evaporated in vacuo to obtain a solid which was recrystallized from hexane/ethyl acetate (2:1) (6.28 g, 85.4%).

  • 10
  • [ 201230-82-2 ]
  • [ 32024-15-0 ]
  • 4-Bu3Sn,2Cl-C6H3CONH-Rink resin [ No CAS ]
  • 2-chloro-4-(5-formyl-2,3-dimethoxy-benzoyl)-benzamide [ No CAS ]
  • 11
  • [ 32024-15-0 ]
  • [ 10365-98-7 ]
  • 4,5-dimethoxy-[3-(3-methoxyphenyl)]benzaldehyde [ No CAS ]
  • 13
  • [ 32024-15-0 ]
  • [ 109-77-3 ]
  • [ 99-07-0 ]
  • 2-Amino-3-cyano-7-dimethylamino-4-(3-iodo-4,5-dimethoxyphenyl)-4H-chromene [ No CAS ]
  • 14
  • [ 32024-15-0 ]
  • [ 1530-32-1 ]
  • [ 7306-46-9 ]
  • 5-[(Z)-3-(3,4-Dimethoxy-phenyl)-2-methyl-propenyl]-1-iodo-2,3-dimethoxy-benzene [ No CAS ]
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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 ? Nomenclature of Ethers ? 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 ? Preparation of Ethers ? 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 ? Reactions of Ethers ? 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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