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[ CAS No. 41602-56-6 ] {[proInfo.proName]}

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Chemical Structure| 41602-56-6
Chemical Structure| 41602-56-6
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Quality Control of [ 41602-56-6 ]

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Product Details of [ 41602-56-6 ]

CAS No. :41602-56-6 MDL No. :MFCD00027419
Formula : C9H11NO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :KURCTZNCAHYQOV-UHFFFAOYSA-N
M.W : 165.19 Pubchem ID :9815305
Synonyms :

Calculated chemistry of [ 41602-56-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.06
TPSA : 40.54 ?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) : -6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.39
Log Po/w (XLOGP3) : 1.02
Log Po/w (WLOGP) : 1.27
Log Po/w (MLOGP) : 0.83
Log Po/w (SILICOS-IT) : 1.07
Consensus Log Po/w : 1.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.74
Solubility : 2.97 mg/ml ; 0.018 mol/l
Class : Very soluble
Log S (Ali) : -1.46
Solubility : 5.71 mg/ml ; 0.0346 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.87
Solubility : 2.21 mg/ml ; 0.0134 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.12

Safety of [ 41602-56-6 ]

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

Application In Synthesis of [ 41602-56-6 ]

* 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 [ 41602-56-6 ]

[ 41602-56-6 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 41602-56-6 ]
  • [ 593-56-6 ]
  • 4-dimethylamino-2-hydroxy-benzaldehyde-(<i>O</i>-methyl oxime ) [ No CAS ]
  • 2
  • [ 41602-56-6 ]
  • [ 79-19-6 ]
  • 4-dimethylamino-2-hydroxy-benzaldehyde-thiosemicarbazone [ No CAS ]
  • 3
  • [ 50-00-0 ]
  • [ 99-07-0 ]
  • [ 41602-56-6 ]
Reference： [1]Patent: DE105103,
  • 4
  • [ 79055-17-7 ]
  • [ 41602-56-6 ]
  • 7-Dimethylamino-7',8'-dihydroxy-2'-oxo-2'H-[2,3']bichromenyl-1-ylium; perchlorate [ No CAS ]
  • 5
  • [ 41602-56-6 ]
  • [ 74696-95-0 ]
  • 7,7'-Bis-dimethylamino-2'-oxo-2'H-[2,3']bichromenyl-1-ylium; perchlorate [ No CAS ]
  • 6
  • [ 41602-56-6 ]
  • [ 141-97-9 ]
  • 7,7'-Bis-dimethylamino-2'-oxo-2'H-[2,3']bichromenyl-1-ylium; perchlorate [ No CAS ]
  • 7
  • [ 63907-38-0 ]
  • [ 68-12-2 ]
  • [ 41602-56-6 ]
  • [ 96649-22-8 ]
  • 8
  • [ 68-12-2 ]
  • [ 99-07-0 ]
  • [ 41602-56-6 ]
YieldReaction ConditionsOperation in experiment
90.9% With methanesulfonyl chloride; at 20 - 100℃; for 1h; To 20-40 C, 13.8 g (0.1 mol) of N, N-dimethyl-m-hydroxyaniline, 16.0 g (0.22 mol) of N, N-(0.125 mol) of methylsulfonyl chloride was added dropwise to control the dropwise temperature of not more than 40 C, and the mixture was stirred for 1.0 hour and kept at a temperature of 50 to 100 C. After the reaction was completed, the temperature was lowered to 30 C , Add appropriate amount of water hydrolysis, filtration, a small amount of water, 4-N, N-dimethyl-2-hydroxybenzaldehyde 15.0g. Yield 90.9%, content 95.5%.
68% The compound was prepared following the literature procedure with some modifications [24]. The Vilsmeier Haack adduct wasprepared by addition of POCl3 (15.0 mL, 0.16 mol) dropwise to dryDMF (30 mL) at 0 C, and the mixturewas then stirred for 30 min atthe same temperature. To the adduct, a solution of 3-(N,N-dimethylamino)phenol (11.0 g, 80.3 mmol) in dry DMF (23 mL) wasadded dropwise at 0 C. The reaction mixture was slowly warmedto room temperature, stirred for 4 h, and then heated at 85-90 Cfor 30 min. The reaction mixture was allowed to cool to roomtemperature and kept at that temperature with stirring overnight.It was then poured into crushed ice and neutralized with saturatedaqueous solution of Na2CO3 (120 mL). The precipitate was filteredoff, washed with water and dried in a vacuum oven at 25 C for 4 h.Yield: 9.00 g (68%), m.p. 78-79 C (lit. 80.5-81 C). The compoundwas used without further purification. 1H NMR (500 MHz, CDCl3)(Fig. S1-S3): delta=11.56 (1H, s, OH), 9.47 (1H, s, CHO), 7.24 (1H, d,J 9 Hz, H-6), 6.24 (1H, dd, J 9, 2.1 Hz, H-5), 6.03 (1H, d, J 2.1 Hz,H-3), 3.02 (6H, s, CH3); 13C NMR (125 MHz, CDCl3) (Fig. S4):delta= 192.4, 164.1, 156.2, 135.2, 111.7, 104.6, 97.2, 40.1. FT-IR:nCO 1628 cm-1.
65% With trichlorophosphate; at 20 - 80℃; for 1.16667h; 3-N, N-dimethylaminophenol(10.5 g, 0.075 mol) was dissolved in 20 mL of dry DMF,(0.1 mL, 0.22 mol) in fresh Vilsmeier Haack reagent, followed by stirring at room temperature for 20 min,Heating to 40 reaction 20min, and then heated to 80 reaction 30min. Cooled to room temperature,The reaction mixture was quickly poured into a large amount of ice water, and the solution was neutralized with NaHCO3,The precipitate was collected and filtered, washed with water and dried to give 8.8 g of the desired product in 65% yield.
65% 3-N, N-dimethylaminophenol (10.5 g, 0.075 mol)Was dissolved in 20 mL of dry DMF,And added dropwise from phosphorus oxychloride (8.2 mL, 0.09 mol) and at room temperatureAnhydrous DMF (17 mL, 0.22 mol)In the new Vilsmeier Haack reagent,Followed by stirring at room temperature for 20 min,Heated to 40 reaction 20min,Then warmed to 80 reaction 30min.Cool to room temperature,The reaction mixture is quickly poured into a large amount of ice water,The above solution was neutralized with NaHCO3, the precipitate was collected and filtered, washed with water,After drying, 8.8 g of the target product was obtained in a yield of 65%.
With trichlorophosphate; at 0 - 90℃; for 1.25h;Inert atmosphere; General procedure: We performed the Vilsmeier-Haack reaction to add the aldehyde function to the 2-aminophenol derivative. The phosphoryl oxychloride POCl3 (1.2 equiv in 3.0 equiv of anhydrous DMF) was carefully added dropwise to the previous synthesis product (also in anhydrous DMF: 200 mul for 1 mmol) under argon at 0 C. The reaction mixture was stirred 15 min at 0 C, then 15 min at room temperature,15 min at 37 C and finally 30 min at 80-90 C. After cooling, addition of ice and Na2CO3 in the reaction mixture and stirring, we obtain a precipitate (not pure but the cyclisation selects the desired coumarinic end product). This reaction step was used for the compounds 18-22. The previously synthesized salicylaldehyde (1.0 equiv) was dissolved in EtOH (10 ml for 1 mmol). Meldrum acid (1.2 equiv) was added to the stirred solution. Piperidineand acetic acid were added dropwise to catalyse the reaction (six drops for 1 mmol). The solution was stirred and heated 3 h under reflux. After cooling, the yellow to orange precipitate was filtered and obtained pure. This final reaction step was used for all the compounds (the only synthesis step of 17 and 23).
With trichlorophosphate; at 0 - 80℃; 4-(Dimethylamino)salicylaldehyde was prepared by the reported procedure [18] with little modification. To a dry DMF solution (21.0 ml) containing 3-(dimethylamino)phenol (3.10 g, 22.6 mmol) was added POCl3 (4.0 ml, 43.2mmol) at 0 C. The mixture was stirred for 10min, and further stirred for 30 min at room temperature. Then the resulting mixture was stirred overnight at 80 C. After cooling, the reaction mixture poured into ice-cold water. The solution was neutralized using saturated Na2CO3, and the formed precipitate was filtered off, washed several times with water and dried under vacuum. m.p. 80.1-81.2 C [19]; 1H NMR (400 MHz, CDCl3): delta 3.09 (s, 6H, CH3), 6.10-7.29 (m, 3H, Ar-H), 9.53 (s, 1H, OH), 11.61 (s, 1H, CHO).
3.30 g With trichlorophosphate; at 0 - 80℃; 4-(Dimethylamino)salicylaldehydewas synthesized according to the literature [15,16] with littlemodification. POCl3 (4.0 mL, 43.2 mmol) was added dropwiseto dry DMF (21.0 mL, 271.8 mmol) containing 3-(dimethylamino)phenol (3.10 g, 22.6 mmol) at 0 C, and the mixture wasstirred for 10 min, slowly warmed to room temperature andstirred for another 30 min. The reaction mixture was heated at80 C overnight. After cooling to room temperature, the mixturewas poured into ice cold water. The solution was neutralizedwith saturated Na2CO3. The precipitate was washedseveral times with distilled water, and dried under vacuum to yield 3.30 g of 1. 1H NMR (400 MHz, CDCl3) delta 3.09 (s, 6H,CH3), 6.10-7.29 (m, 3H, Ar-H), 9.53 (s, 1H, OH), 11.61 (s, 1H,CHO). This was consistent with the literature.

  • 9
  • [ 122-51-0 ]
  • [ 99-07-0 ]
  • [ 41602-56-6 ]
  • 10
  • [ 41602-56-6 ]
  • [ 120-92-3 ]
  • N,N,N',N'-Tetramethyl-2,11-diamino-cyclopenta<2,1-b:2,3-b'>bis<1>benzopyran [ No CAS ]
  • 11
  • [ 41602-56-6 ]
  • [ 589-15-1 ]
  • 4-dimethylamino-2-(4-bromobenzyloxy)benzaldehyde [ No CAS ]
  • 12
  • [ 41602-56-6 ]
  • [ 67-64-1 ]
  • N,N,N',N'-Tetramethyl-7,7'-diamino-2,2'-spirobi<2H-1-benzopyran> [ No CAS ]
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Technical Information

? Acidity of Phenols ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bucherer-Bergs Reaction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? 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 ? Grignard Reaction ? Halogenation of Phenols ? Hantzsch Dihydropyridine Synthesis ? Henry Nitroaldol Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Julia-Kocienski Olefination ? Knoevenagel Condensation ? Leuckart-Wallach Reaction ? Mannich 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 Amines ? Reactions of Benzene and Substituted Benzenes ? Reformatsky Reaction ? Reimer-Tiemann Reaction ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Vilsmeier Reagent ? Stetter Reaction ? Stobbe Condensation ? Tebbe Olefination ? Ugi Reaction ? Vilsmeier-Haack Reaction ? Wittig Reaction ? Wolff-Kishner Reduction
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