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[ CAS No. 37687-57-3 ] {[proInfo.proName]}

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Chemical Structure| 37687-57-3
Chemical Structure| 37687-57-3
Structure of 37687-57-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 37687-57-3 ]

Related Doc. of [ 37687-57-3 ]

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Product Citations

Product Details of [ 37687-57-3 ]

CAS No. :37687-57-3 MDL No. :MFCD03425852
Formula : C8H7ClO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :DTMJGFBJQBQOIA-UHFFFAOYSA-N
M.W : 186.59 Pubchem ID :603956
Synonyms :

Calculated chemistry of [ 37687-57-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.35
TPSA : 46.53 ?2

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) : -6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.68
Log Po/w (XLOGP3) : 1.45
Log Po/w (WLOGP) : 1.87
Log Po/w (MLOGP) : 1.09
Log Po/w (SILICOS-IT) : 2.14
Consensus Log Po/w : 1.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.15
Solubility : 1.33 mg/ml ; 0.00711 mol/l
Class : Soluble
Log S (Ali) : -2.03
Solubility : 1.73 mg/ml ; 0.00927 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.52
Solubility : 0.569 mg/ml ; 0.00305 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.5

Safety of [ 37687-57-3 ]

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

Application In Synthesis of [ 37687-57-3 ]

* 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 [ 37687-57-3 ]

[ 37687-57-3 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 5417-17-4 ]
  • [ 37687-57-3 ]
  • 2
  • [ 37687-57-3 ]
  • [ 77-78-1 ]
  • [ 5417-17-4 ]
  • 3
  • [ 37687-57-3 ]
  • [ 74-88-4 ]
  • [ 5417-17-4 ]
YieldReaction ConditionsOperation in experiment
92% 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 - 95percent of pure product. The combined eluent was evaporated to drynessunder reduced pressure to afford a dense, white, flakey solid (2.06 g, 90percent). 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.
8.5 g (42 mmol, 98%) With potassium carbonate; In acetonitrile; Step 2--Formation of 2-Chloro-3,4-dimethoxybenzaldehyde To 8.03 g (43 mmol) of 2-Chloro-3-hydroxy-4-methoxybenzaldehyde in 100 mL of acetonitrile was added 7.7 g (55 mmol) of powdered potassium carbonate followed by 8.3 mL (0.13 mol) of iodomethane. The reaction was slowly warmed to reflux where it was stirred for 24 h. After cooling to room temperature the suspension was filtered and the filtrate evaporated to dryness in vacuo to give 8.5 g (42 mmol, 98percent) of a white solid shown to be desired product by 1 H NMR.
  • 4
  • CH3 I [ No CAS ]
  • [ 37687-57-3 ]
  • [ 584-08-7 ]
  • [ 5417-17-4 ]
YieldReaction ConditionsOperation in experiment
189.49 g (96%) With sodium hydroxide; In chloroform; water; acetonitrile; Step 2 Synthesis of 2-chloro-3,4-dimethoxybenzaldehyde 184 g (0.986 mol) of 2-chloro-3-hydroxy-4-methoxybenzaldehyde was dissolved in 2 l of CH3 CN. 204 g (1.476 mol) of K2 CO3 and 298 g (2.096 mol) of CH3 I were added to the solution, which was heated under reflux for 4 hours. After cooling, the crystals were separated by filtration and the mother liquor was concentrated under reduced pressure. 800 ml of water and 600 ml of CHCl3 were added to the residue to conduct extraction. The CHCl3 layer was washed with 500 ml of 10percent NaOH and a saturated Nacl aqueous solution. It was dehydrated over MgSO4 and concentrated to dryness under reduced pressure to obtain 189.49 g (96percent) of 2-chloro-3,4-dimethoxybenzaldehyde. mp 70°~72° C. NMR (90 MHz, CDCl3) delta:3.88 (3H, s), 3.96 (3H, s), 6.92 (1H, d), 7.72 (1H, d), 10.28 (1H, s)
  • 5
  • [ 621-59-0 ]
  • [ 37687-57-3 ]
  • [ 5417-17-4 ]
YieldReaction ConditionsOperation in experiment
In N-methyl-acetamide; tetrachloromethane; ethanol; acetonitrile; EXAMPLE 1 Chlorine (25.6 g, 0.362 mole) was bubbled into a slurry of isovanillin (50.0 g, 0.328 mole) in 500 ml of carbon tetrachloride over a period of 25 minutes while maintaining an internal temperature of 15°-20°. Upon completion of the chlorine addition the slurry was stirred for 1 hour at room temperature; the precipitate filtered, washed with carbon tetrachloride and dried to 57.8 g (94.5percent crude yield), mp: 181°-196°. Recrystallization of 34.5 g of the crude produce from 600 ml of ethanol gave 17.3 g of white fibrous crystals, mp: 199°-203°; concentrating the mother liquors yielded a second crop of 6.3 g, mp: 196-202.5 (68percent recovery for two crops). Recrystallization of 11.4 g of crude 2-chloroisovanillin from 170 ml of acetonitrile afforded 7.4 g, mp: 200°-204.5° (65percent recovery for one crop). This compound (189.3 g) was methylated using dimethylformamide solution with potassium carbonate and dimethylsulfate to give 2-chloro-3,4-dimethoxybenzaldehyde, m.p. 69°-70°.
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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 ? Kumada Cross-Coupling Reaction ? 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 Ethers ? Reformatsky Reaction ? Reimer-Tiemann Reaction ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Stetter Reaction ? Stille Coupling ? 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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