18362-30-6|2-Chloro-6-hydroxybenzaldehyde| Ambeed

Abstract: The synthesis of prenylated or geranylated acylphloroglucinol-based xanthenones with 15.1-36.9% yield was achieved via aldol condensation of 2,4,6-trihydroxy-3-prenylacetophenone (tHPA) or 2,4,6-trihydroxy-3-geranylacetophenone (tHGA) and 2-hydroxybenzaldehyde derivatives in the presence of lithium bis(trimethylsilyl)amide (LiHMDS) as deprotonating agent. This study is one of the first to report on the synthesis of xanthenones using strong non-nucleophilic base catalyst, and the described synthesis not only achieved a compound with a natural product skeleton but also formed in a simple and environmentally friendly specificity.

Keywords: Acylphloroglucinol-based xanthenone ; LiHMDS base catalyst ; Aldol condensation ; Natural product skeleton ; Eco-friendly

Purchased from AmBeed: 480-66-0 ; 18362-30-6 ; 17754-90-4

Product Details of [ 18362-30-6 ]

CAS No. :	18362-30-6
Formula :	C₇H₅ClO₂
M.W :	156.57
SMILES Code :	ClC1=C(C=O)C(=CC=C1)O
MDL No. :	MFCD01646166
InChI Key :	MVTWVXYIKIVAOJ-UHFFFAOYSA-N
Pubchem ID :	528393

Safety of [ 18362-30-6 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302-H315-H319-H332-H335
Precautionary Statements:	P280-P305+P351+P338-P310

Computational Chemistry of [ 18362-30-6 ] Show Less

Physicochemical Properties

Num. heavy atoms	10
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	38.86
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	37.3 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	1.66
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	2.21
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	1.86
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	1.39
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	2.14
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	1.85

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-2.58
Solubility	0.411 mg/ml ; 0.00262 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-2.63
Solubility	0.369 mg/ml ; 0.00236 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-2.37
Solubility	0.663 mg/ml ; 0.00424 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	High
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	Yes
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	No
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	Yes
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	No
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	No
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	No
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-5.69 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	0.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	1.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.55

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	1.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<1.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	1.1

Application In Synthesis of [ 18362-30-6 ]

* 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 [ 18362-30-6 ]

[ 18362-30-6 ] Synthesis Path-Downstream 1~54

1
[ 56-18-8 ]
[ 18362-30-6 ]
bis-[3-(6-chloro-2-hydroxy-benzylidenamino)-propyl]-amine; cobalt (II)-salt [ No CAS ]

References: [1]Journal of the American Chemical Society,1947,vol. 69,p. 1886,1890.

2
[ 18362-30-6 ]
[ 108-24-7 ]
1-acetoxy-3-chloro-2-diacetoxymethyl-benzene [ No CAS ]

References: [1]Chemische Berichte,1951,vol. 84,p. 557,561.

3
[ 18362-30-6 ]
[ 107-15-3 ]
N,N'-bis-(2-chloro-6-hydroxy-benzyliden)-ethylenediamine [ No CAS ]

References: [1]Chemische Berichte,1951,vol. 84,p. 557,561.

4
[ 18362-30-6 ]
[ 77-78-1 ]
[ 29866-54-4 ]

References: [1]Journal of Organic Chemistry,1964,vol. 29,p. 2693 - 2698.
[2]Journal of Organic Chemistry,1964,vol. 29,p. 2693 - 2698.

5
[ 4071-85-6 ]
[ 18362-30-6 ]
[ 38169-98-1 ]

References: [1]Synthesis,1982,vol. No. 8,p. 672 - 673.

6
[ 3260-87-5 ]
[ 18362-30-6 ]

References: [1]Tetrahedron,1981,vol. 37,p. 2613 - 2616.
[2]Journal of Organic Chemistry,1964,vol. 29,p. 2693 - 2698.
[3]Patent: US2018/79717,2018,A1 .
[4]Patent: US2018/79717,2018,A1 .

7
[ 387-45-1 ]
[ 18362-30-6 ]

Yield	Reaction Conditions	Operation in experiment
62%		Potassium hydroxide (10 g) was added slowly to a stirred solution of 2-chloro-6-fluoro- benzaldehyde (14.0 g, 88.3 mmol) in dimethylsulfoxide (20 mL) at 0°C, the reaction mixture was warmed to room temperature and stirred for 18 h. The reaction mixture was diluted with water (100 mL) and acidified to pH 2 with concentrated HCl. The precipitates were filtered, washed with water (2x100 mL) and dried over anhydrous sodium sulfate, to give a residue which was used directly in the next step. Yield: 8.5 g (62percent). H NMR (400 MHz, CDCI3) delta ppm 6.85 - 7.02 (m, 2H) 7.39 - 7.47 (m, 1H) 10.41 (s, 1H) 11.95 (s, 1H).
61%		2-chloro-6-hydroxybenzaldehyde To a solution of 2-chloro-6-fluorobenzaldehyde (2.44 g, 15.4 mmol) in DMSO (20 mL) at 0° C. was added potassium hydroxide (2.23 g, 33.8 mmol) slowly. The reaction mixture was allowed to stir and warm to rt overnight and then diluted with water (65 mL). The mixture was acidified to pH<1 with conc. HCl. A white solid formed and was filtered, washed with water, and dried to give 2-chloro-6-hydroxybenzaldehyde (1.48 g, 61percent). LCMS: (FA) ES-155.0.
	With potassium hydroxide; In water; dimethyl sulfoxide;	Step D Synthesis of 6-chlorosalicylaldehyde as an intermediate A stirred solution of 40.0 grams (0.252 mole) of 2-chloro-6-fluorobenzaladehyde in 300 mL of dimethylsulfoxide was cooled to 15° C., and 36.6 grams (0.555 mole) of powdered 85percent potassium hydroxide was added portionwise at a rate to maintain the reaction mixture temperature below 25° C. Upon completion of addition, the reaction mixture was stirred at ambient temperature for 18 hours. After this time the reaction mixture was poured into 1000 mL of water and was acidified with concentrated hydrochloric acid, with stirring. The resultant solid was collected by filtration, washed with water, and dried to yield 30.1 grams of 6-chlorosalicylaldehyde; m.p. 50°-52° C.

References: [1]European Journal of Organic Chemistry,2018,vol. 2018,p. 3348 - 3351.
[2]Patent: WO2012/87229,2012,A1 .Location in patent: Page/Page column 14.
[3]Patent: US2008/171754,2008,A1 .Location in patent: Page/Page column 89.
[4]Journal of the Chemical Society. Perkin transactions I,1993,p. 1345 - 1358.
[5]Zeitschrift fur Naturforschung. Teil B. Anorganische Chemie, organische Chemie, Biochemie, Biophysik, Biologie,1972,vol. 27,p. 663 - 674.
[6]Journal of the Chemical Society. Chemical communications,1994,p. 1697 - 1698.
[7]Patent: US5149357,1992,A .

8
[ 18362-30-6 ]
[ 108-24-7 ]
[ 38169-98-1 ]

References: [1]Tetrahedron,1981,vol. 37,p. 2613 - 2616.

9
[ 18362-30-6 ]
[ 685-87-0 ]
ethyl 4-chlorobenzofuran-2-carboxylate [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1984,vol. 27,p. 570 - 576.

10
[ 18362-30-6 ]
[ 75-36-5 ]
[ 151222-25-2 ]

References: [1]Journal of the Chemical Society. Perkin transactions I,1993,p. 1345 - 1358.

11
[ 18362-30-6 ]
[ 572-09-8 ]
[ 159194-03-3 ]

References: [1]Journal of the Chemical Society. Chemical communications,1994,p. 1697 - 1698.

12
[ 18362-30-6 ]
[ 38225-98-8 ]

References: [1]Zeitschrift fur Naturforschung. Teil B. Anorganische Chemie, organische Chemie, Biochemie, Biophysik, Biologie,1972,vol. 27,p. 663 - 674.

13
[ 18362-30-6 ]
[ 38226-05-0 ]

References: [1]Zeitschrift fur Naturforschung. Teil B. Anorganische Chemie, organische Chemie, Biochemie, Biophysik, Biologie,1972,vol. 27,p. 663 - 674.

14
[ 108-43-0 ]
[ 67-66-3 ]
[ 18362-30-6 ]

References: [1]Journal of Organic Chemistry,1964,vol. 29,p. 2693 - 2698.

15
[ 50-00-0 ]
[ 108-43-0 ]
[ 2420-26-0 ]
[ 18362-30-6 ]

References: [1]Acta Chemica Scandinavica,1999,vol. 53,p. 258 - 262.
[2]Journal of Chemical Sciences,2011,vol. 123,p. 459 - 466.

16
[ 50-00-0 ]
[ 108-43-0 ]
[ 24589-99-9 ]
[ 18362-30-6 ]

References: [1]Acta Chemica Scandinavica,1999,vol. 53,p. 258 - 262.

Yield	Reaction Conditions	Operation in experiment
		Illustrative but nonlimiting examples of compounds of the formula (III) according to the present invention are:...6-naphthyl-2-hydroxybenzaldehyde, 6-adamanthyl-2-hydroxybenzaldehyde, 6-norbornyl-2-hydroxybenzaldehyde, 6-fluoro-2-hydroxybenzaldehyde, 6-chloro-2-hydroxybenzaldehyde, 3,4,5,6-tetrafluoro-2-hydroxybenzaldehyde, 3,4,5,6-tetrachloro-2-hydroxybenzaldehyde, 3,5,6-trifluoro-2-hydroxybenzaldehyde, ...

18
[ 18362-30-6 ]
[ 78-94-4 ]
1-(5-chloro-2H-chromen-3-yl)-ethanone [ No CAS ]

References: [1]Journal of the Chemical Society. Perkin Transactions 1 (2001),2002,p. 1318 - 1323.

19
[ 18362-30-6 ]
[ 97035-38-6 ]
C₁₇H₁₃Cl₂N₅O₂S [ No CAS ]

References: [1]Journal of the Indian Chemical Society,2001,vol. 78,p. 148 - 149.

20
[ 124-09-4 ]
[ 18362-30-6 ]
C₂₀H₂₂Cl₂N₂O₂ [ No CAS ]

References: [1]Egyptian Journal of Chemistry,2003,vol. 46,p. 685 - 700.

21
[ 462-94-2 ]
[ 18362-30-6 ]
C₁₉H₂₀Cl₂N₂O₂ [ No CAS ]

References: [1]Egyptian Journal of Chemistry,2003,vol. 46,p. 685 - 700.

22
[ 646-19-5 ]
[ 18362-30-6 ]
C₂₁H₂₄Cl₂N₂O₂ [ No CAS ]

References: [1]Egyptian Journal of Chemistry,2003,vol. 46,p. 685 - 700.

23
[ 18362-30-6 ]
[ 109-76-2 ]
C₁₇H₁₆Cl₂N₂O₂ [ No CAS ]

References: [1]Egyptian Journal of Chemistry,2003,vol. 46,p. 685 - 700.

24
[ 18362-30-6 ]
[ 110-60-1 ]
C₁₈H₁₈Cl₂N₂O₂ [ No CAS ]

References: [1]Egyptian Journal of Chemistry,2003,vol. 46,p. 685 - 700.

25
[ 18362-30-6 ]
[ 95-54-5 ]
C₂₀H₁₄Cl₂N₂O₂ [ No CAS ]

References: [1]Egyptian Journal of Chemistry,2003,vol. 46,p. 685 - 700.

26
[ 18362-30-6 ]
4-Chloro-2,3-dihydro-benzofuran-2-carbonitrile [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1984,vol. 27,p. 570 - 576.

27
[ 18362-30-6 ]
4-Chloro-2,3-dihydro-benzofuran-2-carboxylic acid amide [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1984,vol. 27,p. 570 - 576.

28
[ 18362-30-6 ]
4-Chloro-2,3-dihydro-benzofuran-2-carboxylic acid [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1984,vol. 27,p. 570 - 576.

29
[ 18362-30-6 ]
4-Chloro-2,3-dihydro-benzofuran-2-carbonyl chloride [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1984,vol. 27,p. 570 - 576.

30
[ 18362-30-6 ]
4-Chloro-benzofuran-2-carboxylic acid [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1984,vol. 27,p. 570 - 576.
[2]ChemMedChem,2018,vol. 13,p. 1517 - 1529.

31
[ 18362-30-6 ]
[ 89197-38-6 ]

References: [1]Journal of Medicinal Chemistry,1984,vol. 27,p. 570 - 576.

32
[ 18362-30-6 ]
[ 80055-53-4 ]

References: [1]Tetrahedron,1981,vol. 37,p. 2613 - 2616.

33
[ 18362-30-6 ]
[ 80055-84-1 ]

References: [1]Tetrahedron,1981,vol. 37,p. 2613 - 2616.

34
[ 18362-30-6 ]
[ 80055-95-4 ]

References: [1]Tetrahedron,1981,vol. 37,p. 2613 - 2616.

35
[ 18362-30-6 ]
[ 80055-88-5 ]

References: [1]Tetrahedron,1981,vol. 37,p. 2613 - 2616.

36
[ 18362-30-6 ]
[ 80055-79-4 ]

References: [1]Tetrahedron,1981,vol. 37,p. 2613 - 2616.

37
[ 18362-30-6 ]
[ 80055-75-0 ]

References: [1]Tetrahedron,1981,vol. 37,p. 2613 - 2616.

38
[ 18362-30-6 ]
[ 80055-69-2 ]

References: [1]Tetrahedron,1981,vol. 37,p. 2613 - 2616.

39
[ 18362-30-6 ]
[ 80055-65-8 ]

References: [1]Tetrahedron,1981,vol. 37,p. 2613 - 2616.

40
[ 18362-30-6 ]
[ 80055-61-4 ]

References: [1]Tetrahedron,1981,vol. 37,p. 2613 - 2616.

41
[ 18362-30-6 ]
[ 80055-57-8 ]

References: [1]Tetrahedron,1981,vol. 37,p. 2613 - 2616.

42
[ 18362-30-6 ]
[ 3260-89-7 ]

References: [1]Journal of Organic Chemistry,1964,vol. 29,p. 2693 - 2698.

43
1-(ethenesulfonyl)piperazine [ No CAS ]
[ 18362-30-6 ]
1-(5-chloro-2H-benzopyran-3-sulfonyl)-4-(tert-butoxycarbonyl)piperazine [ No CAS ]

References: [1]Patent: US6359134,2002,B1 .Location in patent: Referential example 40.

44
[ 18362-30-6 ]
[ 90048-08-1 ]

References: [1]Patent: WO2004/67518,2004,A1 .Location in patent: Page/Page column 25.

45
[ 18362-30-6 ]
[ 118811-07-7 ]
[ 867216-37-3 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In DMF (N,N-dimethyl-formamide); at 60℃;	tert-Butyl 4-(tosyloxy)piperidine-1-carboxylate (1.42 g, 4.0 mmol) and 2-chloro-6- hydroxybenzaldehyde (620 mg, 3.3 mmol) were dissolved in N,N-dimethylformamide (20 mL) and potassium carbonate (552 mg, 4.0 mmol ) was added. The reaction mixture was allowed to stir at 60 °C overnight. Ice was added and the mixture was acidified with 6N hydrochloric acid. The mixture was extracted with ethyl acetate and the organic layer was washed with brine. The organic solution was dried over anhydrous sodium sulfate, filtered, and concentrated under reduced pressure. The resulting residue was purified by column chromatography, on silica gel, eluting with 2: 8 ethyl acetate: hexanes to give tert-butyl 4-(3-chloro-2-formylphenoxy)piperidine-1- carboxylate (430 mg) as a white solid. 1H NMR (CDCI3): 10.50 (s, 1H), 7.35 (t, 1H), 7.05 (d, 1H), 6.90 (d, 1H), 4.60 (m, 1H), 3.65 (m, 2H), 3.45 (m, 2H), 1.85 (m, 4H),1.40 ppm (s, 9H).

References: [1]Patent: WO2005/97760,2005,A1 .Location in patent: Page/Page column 80-81; 22/24.

46
[ 18362-30-6 ]
[ 70987-78-9 ]
(R)-2-chloro-6-(2,3-epoxypropoxy)benzaldehyde [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In N-methyl-acetamide; dichloromethane; water; Petroleum ether;	EXAMPLE 2 A stirred mixture of <strong>[18362-30-6]2-chloro-6-hydroxybenzaldehyde</strong> (4.4 g), (R)-glycidyl 4-toluenesulphonate (5.0 g) and potassium carbonate (3.9 g) in dimethylformamide (120 ml) was heated at 60° C. for 5 hours then allowed to stand at ambient temperature for 18 hours. The solvent was removed in vacuo, water (60 ml) was added and the mixture extracted with ether (3*100 ml). The combined extracts were dried over magnesium sulphate and the solvent evaporated. The residue was purified by flash chromatography on silica eluding with a 1:1 mixture of petroleum ether (b.p. 60-80° C.) and dichloromethane followed by a 19:1 mixture of dichloromethane and industrial methylated spirit. Appropriate fractions were combined and the solvent was removed in vacuo to give (R)-2-chloro-6-(2,3-epoxypropoxy)benzaldehyde (2.8 g) m.p. 62-64° C.
	With potassium carbonate; In N-methyl-acetamide; dichloromethane; water; Petroleum ether;	EXAMPLE 9 A mixture of <strong>[18362-30-6]2-chloro-6-hydroxybenzaldehyde</strong> (4.4 g), (R)-glycidyl 4-toluenesulphonate (5.0 g) and potassium carbonate (3.9 g) in dimethylformamide (120 ml) was stirred and heated at 60° C. for 5 hours and allowed to cool over 18 hours. The solvent was removed in vacuo, water (60 ml) was added to the residue and the mixture extracted with ether (3*100 ml). The combined extracts were dried over magnesium sulphate and the solvent was evaporated. The residual oil was purified by flash chromatography on silica eluding with a 1:1 mixture of petroleum ether (b.p. 40-60° C.) and dichloromethane, followed by neat dichloromethane then a 19:1 mixture of dichloromethane and industrial methylated spirit. Appropriate fractions were combined and the solvent removed in vacuo to give (R)-2-chloro-6-(2,3-epoxypropoxy)benzaldehyde as a pale yellow solid (2.8 g). Other, incompletely purified, fractions gave material which was subjected to repeat chromatography, providing a second crop of product (0.5 g).

References: [1]Patent: US5935973,1999,A .
[2]Patent: US5935973,1999,A .

47
[ 18362-30-6 ]
[ 113583-35-0 ]
6-chloro-2-(4,6-dimethoxypyrimidin-2-yloxy)benzaldehyde [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In N-methyl-acetamide;	Step E Synthesis of 6-chloro-2-(4,6-dimethoxypyrimidin-2-yloxy)benzaldehyde as an intermediate Under a nitrogen atmosphere a solution of 2.0 grams (0.013 mole) of 6-chlorosalicylaldehyde in 10 mL of dimethylformamide was stirred, and 1.94 grams (0.0141 mole) of potassium carbonate was added. The reaction mixture was then stirred for 10 minutes, and a solution of 2.6 grams (0.013 mole) of 4,6-dimethoxy-2-methylsulfonylpyrimidine (prepared in Steps A-C) in 15 mL of dimethylformamide was added dropwise during a 10 minute period. Upon completion of addition, the reaction mixture was warmed to 60° C. where it was stirred for 18 hours. The reaction mixture was poured into 150 mL of water, cooled, and the pH was adjusted to 12 with aqueous 50percent sodium hydroxide, with stirring. The mixture was stirred for 15 minutes, and the resultant solid was collected by filtration to yield 1.62 grams of 6-chloro-2-(4,6-dimethoxypyrimidin-2-yloxy)benzaldehyde. The nmr spectrum was consistent with the proposed structure.

References: [1]Patent: US5149357,1992,A .

48
[ 7285-11-2 ]
[ 18362-30-6 ]
4-(2-Chloro-6-hydroxyphenyl)but-3-en-2-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; sodium hydroxide; In acetone;	(a) 4-(2-Chloro-6-hydroxyphenyl)but-3-en-2-one <strong>[18362-30-6]2-Chloro-6-hydroxybenzaldehyde</strong> (20.57 g) was treated with 10% sodium hydroxide solution (52.5 ml) and the mixture was shaken. Acetone (44.6 ml) and a further portion of 10% sodium hydroxide (71 ml) were added. After shaking again, the mixture was diluted with water (500 ml) and stirred overnight at room temperature. The mixture was acidified to pH 1 by the addition of 2 N hydrochloric acid and the solid product was collected by filtration, washed with water and dried (24.68 g). A small sample was purified by preparative-layer chromatography on silica gel using a chloroform methanol mixture for elution, and recrystallisation from methylene chloride, to give the title compound as pale yellow needles m.p. 153-155.

References: [1]Patent: US4315006,1982,A .

49
[ 110-89-4 ]
[ 18362-30-6 ]
[ 105-53-3 ]
4-amino-9-chloro-2-methyl-1,2,3,4,4a,10a-hexahydro[10 H]benzopyrano[3,2-c]pyrid-10-ylacetic acid lactam [ No CAS ]
[ 70384-83-7 ]

Yield	Reaction Conditions	Operation in experiment
58%	With acetic acid; In ethanol;	EXAMPLE 19 4-amino-9-chloro-2-methyl-1,2,3,4,4a,10a-hexahydro[10 H]benzopyrano[3,2-c]pyrid-10-ylacetic acid lactam. C15 H17 ClN2 O2. Molecular weight=292.77. 19.1 Ethyl 5-chlorocoumarin-3-carboxylate C12 H9 ClO4. Molecular weight 252.5. 15 g (0.0958 mole) of <strong>[18362-30-6]2-chloro-6-hydroxy-benzaldehyde</strong>, 16.7 g (0.105 mole) ethyl malonate, 40 mL ethanol, 0.6 mL piperidine and 0.1 mL acetic acid are refluxed for 5 hours. After cooling the resultant product is dried. After drying, 14 g of ethyl 5-chlorocoumarin-3-carboxylate are obtained. (Yield=58percent). Melting pointG =142°-144° C. IRnuC=0: 1720 cm-1. C=0: 1760 cm-1. NMR (CDCl3)deltappm relative to TMS.

References: [1]Patent: US4201783,1980,A .

50
[ 18362-30-6 ]
[ 638-38-0 ]
[ 107-15-3 ]
[ 180402-41-9 ]

References: [1]Inorganic Chemistry,1996,vol. 35,p. 4837 - 4847.

51
[ 18362-30-6 ]
[ 107-13-1 ]
[ 1154740-78-9 ]

Yield	Reaction Conditions	Operation in experiment
47%	With 1,4-diaza-bicyclo[2.2.2]octane; for 5h;Heating / reflux;	Step 6:A mixture of the aldehyde 15f (1.1 g, 7.2 mmol), acrylonitrile (2.4 mL, 36 mmol) and DABCO (190 mg, 1.7 mmol) are refluxed for 5 h. The reaction mixture is cooled to RT, diluted with EtOAc (50 mL) and washed with 1 N NaOH (20 mL) and then with 1 N HCI (20 mL). The organic phase is dried over MgSO4 and concentrated to <n="75"/>dryness. The product is purified by CombiFlash.(R). Companion to afford the nitrile 15g (650 mg, 47percent yield).
47%	With 1,4-diaza-bicyclo[2.2.2]octane; for 5h;Heating / reflux;	A mixture of the aldehyde 15f (1.1 g, 7.2 mmol), acrylonitrile (2.4 mL, 36 mmol) andDABCO (190 mg, 1.7 mmol) are refluxed for about 5 h. The reaction mixture is cooled toRT, diluted with EtOAc (50 mL) and washed with 1 N NaOH (20 mL) and then with 1 NHCI (20 mL). The organic phase is dried over MgSO4 and concentrated to dryness. The product is purified by CombiFlash.(R). Companion to afford the nitrile 15g 650 mg, 47percent yield).
47%	1-n-propylpiperazine; for 5h;Heating / reflux;	A mixture of the aldehyde 15f (1 1 g, 7 2 mmol), acrylonitrile (2 4 mL, 36 mmol) and DABCO (190 mg, 1 7 mmol) are refluxed for 5 h The reaction mixture is cooled to RT, diluted with EtOAc (50 mL) and washed with 1 N NaOH (20 mL) and then with 1 N HCI (20 mL) The organic phase is dried over MgSO4 and concentrated to dryness The product is purified by CombiFlash.(R). Companion to afford the nitrile 15g (650 mg, 47percent yield)

47%

1,4-diaza-bicyclo[2.2.2]octane; for 5h;Heating / reflux;

A mixture of the aldehyde 15f (1.1 g, 7.2 mmol), acrylonitrile (2.4 mL, 36 mmol) and DABCO (190 mg, 1.7 mmol) are refluxed for 5 h. The reaction mixture is cooled to RT, diluted with EtOAc (50 mL) and washed with 1 N NaOH (20 mL) and then with 1 N HCI (20 mL). The organic phase is dried over MgSO4 and concentrated to dryness. The product is purified by CombiFlash.(R). Companion to afford the nitrile 15g (650 mg, 47percent yield).

References: [1]Patent: WO2009/62285,2009,A1 .Location in patent: Page/Page column 72-74.
[2]Patent: WO2009/62308,2009,A1 .Location in patent: Page/Page column 81; 83.
[3]Patent: WO2009/62288,2009,A1 .Location in patent: Page/Page column 78; 80.
[4]Patent: WO2009/62289,2009,A1 .Location in patent: Page/Page column 85; 87.

52
[ 29866-54-4 ]
[ 18362-30-6 ]

Yield	Reaction Conditions	Operation in experiment
80%	With boron tribromide; In dichloromethane; at -30 - 0℃; for 3h;	Step 5:A solution of methyl ether 15e (720 mg, 4.2 mmol) in anhydrous CH2CI2 (20 mL) is added slowly to a precooled (-30 °C) solution of BBr3 (1 M, 8.4 mL, 8.4 mmol). The solution is warmed to 00C and is stirred for 3 h. The reaction is quenched carefully with methanol (1 mL) and washed with saturated NaHCO3 and then brine (25 mL each). The organic layer is dried over MgSO4, filtered and concentrated and the product is purified by CombiFlash.(R). Companion to give phenol 15f (530 mg, 80percent yield).
80%		A solution of methyl ether 15e (720 mg, 4.2 mmol) in anhydrous CH2CI2 (20 mL) is added slowly to a precooled (-300C) solution of BBr3 (1 M, 8.4 mL, 8.4 mmol). The solution is warmed to O0C and is stirred for about 3 h. The reaction is quenched carefully with methanol (1 mL) and washed with saturated NaHCO3 and then brine (25 mL each). The organic layer is dried over MgSO4, filtered and concentrated and the product is purified by CombiFlash.(R). Companion to give phenol 15f (530 mg, 80percent yield).
80%		A solution of methyl ether 15e (720 mg, 4 2 mmol) in anhydrous CH2Cl2 (20 mL) is added slowly to a precooled (-300C) solution of BBr3 (1 M, 8 4 mL, 8 4 mmol) The solution is warmed to 0°C and is stirred for 3 h The reaction is quenched carefully with methanol (1 mL) and washed with saturated NaHCO3 and then brine (25 mL each) The organic layer is dried over MgSO4, filtered and concentrated and the product is purified by CombiFlash.(R). Companion to give phenol 15f (530 mg, 80percent yield)

80%

A solution of methyl ether 15e (720 mg, 4.2 mmol) in anhydrous CH2CI2 (20 mL) is added slowly to a precooled (-300C) solution of BBr3 (1 M, 8.4 mL, 8.4 mmol). The solution is warmed to 0°C and is stirred for 3 h. The reaction is quenched carefully with methanol (1 mL) and washed with saturated NaHCO3 and then brine (25 mL <n="88"/>each). The organic layer is dried over MgSO4, filtered and concentrated and the product is purified by CombiFlash.(R). Companion to give phenol 15f (530 mg, 80percent yield).

References: [1]Patent: WO2009/62285,2009,A1 .Location in patent: Page/Page column 72-73.
[2]Patent: WO2009/62308,2009,A1 .Location in patent: Page/Page column 81; 83.
[3]Patent: WO2009/62288,2009,A1 .Location in patent: Page/Page column 78; 80.
[4]Patent: WO2009/62289,2009,A1 .Location in patent: Page/Page column 85; 86-87.

53
[ 1227417-79-9 ]
[ 18362-30-6 ]
[ 1227418-34-9 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In ISOPROPYLAMIDE; at 150℃; for 0.25h;Microwave irradiation;	Example 30; STEP A; A reaction mixture of <strong>[18362-30-6]2-chloro-6-hydroxybenzaldehyde</strong> (31.3 mg, 0.2 mmol), compound 1-1 (26 mg, 0.1 mmol) and potassium carbonate (55 mg, 0.4 mmol) in DMA was stirred in microwave at 150 0C for 15 minutes. Compound30-1 was purified using reverse phase HPLC.

References: [1]Patent: WO2010/56631,2010,A1 .Location in patent: Page/Page column 131-132.

54
[ 18362-30-6 ]
[ 504-02-9 ]
C₁₉H₁₇ClO₄ [ No CAS ]

References: [1]Synthesis and Reactivity in Inorganic, Metal-Organic, and Nano-Metal Chemistry,2010,vol. 40,p. 916 - 921.

Historical Records

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 • 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 • 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

Related Functional Groups of
[ 18362-30-6 ]

Aryls

A250664 [78443-72-8]

2,4-Dichloro-6-hydroxybenzaldehyde

Similarity: 0.96

A444792 [3328-68-5]

5-Chloro-2-hydroxy-4-methylbenzaldehyde

Similarity: 0.94

A129742 [635-93-8]

5-Chloro-2-hydroxybenzaldehyde

Similarity: 0.94

A112595 [29866-54-4]

2-Chloro-6-methoxybenzaldehyde

Similarity: 0.91

A472234 [56962-11-9]

2-Chloro-4-hydroxybenzaldehyde

Similarity: 0.90

Chlorides

A250664 [78443-72-8]

2,4-Dichloro-6-hydroxybenzaldehyde

Similarity: 0.96

A444792 [3328-68-5]

5-Chloro-2-hydroxy-4-methylbenzaldehyde

Similarity: 0.94

A129742 [635-93-8]

5-Chloro-2-hydroxybenzaldehyde

Similarity: 0.94

A112595 [29866-54-4]

2-Chloro-6-methoxybenzaldehyde

Similarity: 0.91

A472234 [56962-11-9]

2-Chloro-4-hydroxybenzaldehyde

Similarity: 0.90

Aldehydes

A250664 [78443-72-8]

2,4-Dichloro-6-hydroxybenzaldehyde

Similarity: 0.96

A444792 [3328-68-5]

5-Chloro-2-hydroxy-4-methylbenzaldehyde

Similarity: 0.94

A129742 [635-93-8]

5-Chloro-2-hydroxybenzaldehyde

Similarity: 0.94

A112595 [29866-54-4]

2-Chloro-6-methoxybenzaldehyde

Similarity: 0.91

A472234 [56962-11-9]

2-Chloro-4-hydroxybenzaldehyde

Similarity: 0.90

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{[proInfo.proName]}

CAS No.: 18362-30-6

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