85482-13-9|2-(Bromomethyl)-1,4-dichlorobenzene| Ambeed

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Structure of 2,5-Dichlorobenzyl bromide
CAS No.: 85482-13-9

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Quality Control of [ 85482-13-9 ] Purity: 98% SDS Specification

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Product Details of [ 85482-13-9 ]

CAS No. :	85482-13-9
Formula :	C₇H₅BrCl₂
M.W :	239.93
SMILES Code :	ClC1=CC(CBr)=C(Cl)C=C1
MDL No. :	MFCD00236034
InChI Key :	UUVDOPTUDWJHFK-UHFFFAOYSA-N
Pubchem ID :	3495744

Safety of [ 85482-13-9 ]

GHS Pictogram:
Signal Word:	Danger
Hazard Statements:	H314
Precautionary Statements:	P280-P305+P351+P338-P310
Class:	8
UN#:	3261
Packing Group:	Ⅱ

Computational Chemistry of [ 85482-13-9 ] Show Less

Physicochemical Properties

Num. heavy atoms	10
Num. arom. heavy atoms	6
Fraction Csp3	0.14
Num. rotatable bonds	1
Num. H-bond acceptors	0.0
Num. H-bond donors	0.0
Molar Refractivity	49.3
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	0.0 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	2.5
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	4.16
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	3.74
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.	4.25
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	4.11
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	3.75

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-4.33
Solubility	0.0113 mg/ml ; 0.0000472 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Moderately soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-3.87
Solubility	0.0325 mg/ml ; 0.000136 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	-4.89
Solubility	0.00307 mg/ml ; 0.0000128 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Moderately soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	Low
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	Yes
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	Yes
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.	-4.81 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	1.0
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<2.0
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)	1.72

Application In Synthesis of [ 85482-13-9 ]

* 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.

Upstream synthesis route of [ 85482-13-9 ]
Downstream synthetic route of [ 85482-13-9 ]

[ 85482-13-9 ] Synthesis Path-Upstream 1~1

1
[ 151-50-8 ]
[ 85482-13-9 ]
[ 3218-50-6 ]

References: [1] Patent: WO2008/91594, 2008, A2, . Location in patent: Page/Page column 73.
[2] Patent: WO2007/14290, 2007, A2, . Location in patent: Page/Page column 56.

[ 85482-13-9 ] Synthesis Path-Downstream 1~39

1
[ 19398-61-9 ]
[ 85482-13-9 ]

References: [1]Journal of medicinal chemistry,1971,vol. 14,p. 1052 - 1054.
[2]Journal of the Chemical Society. Perkin transactions I,1997,p. 2903 - 2909.
[3]European Journal of Organic Chemistry,1999,p. 1709 - 1718.

2
[ 60-34-4 ]
[ 85482-13-9 ]
[ 35659-62-2 ]

References: [1]Journal of medicinal chemistry,1971,vol. 14,p. 1052 - 1054.

3
[ 1074-82-4 ]
[ 85482-13-9 ]
[ 793695-86-0 ]

References: [1]Journal of Medicinal Chemistry,2005,vol. 48,p. 1745 - 1758.

4
[ 3770-50-1 ]
[ 85482-13-9 ]
[ 915700-96-8 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 5659 - 5663.

5
[ 151-50-8 ]
[ 85482-13-9 ]
[ 3218-50-6 ]

Yield	Reaction Conditions	Operation in experiment
	In ethanol; water; at 80℃;	A mixture of <strong>[85482-13-9]2,5-dichlorobenzyl bromide</strong> (5.4 g, 22.5 mmol) in 16 mL of ethanol and potassium cyanide (1.63 g, 25 mmol) in 4 mL of water was heated at 80 C overnight, then cooled, and the solids were filtered and washed with ethanol to give 3.5 g of 2,5- dichlorophenylacetonitrile as a white powder melting at 89-91 C. The nitrile was suspended in 20 mL of ethanol, and 20 mL of a 25 % aqueous NaOH solution was added.The mixture was heated in a CEM Explore microwave reactor at 140 0C for 30 minutes, then cooled, poured into ice water and acidified to pH 1 with concentrated HCl to give a precipitate. The precipitate was filtered, washed with water and dried in a vacuum oven at90 0C for 5 h to give the title compound as a white powder. 1H NMR (CDCl3) 5 3.79 (s, 2H), 7.2-7.4 (m, 3H)
	In ethanol; water; at 80℃;	EXAMPLE 3 Preparation of 2-[1l-[(2,5-dichlorophenyl)acetyl]-4-piperidinyl]-N-methyl-N-[(1R)-1-phenylpropyl]-4-thiazolecarboxamide (Compound 110) Step A: Preparation of 2,5-dichlorobenzeneacetic acid. A mixture of <strong>[85482-13-9]2,5-dichlorobenzyl bromide</strong> (5.4 g, 22.5 mmol) in 16 mL of ethanol and potassium cyanide (1.63 g, 25 mmol) in 4 mL of water was heated at 80 0C overnight, then cooled, and the solids were filtered and washed with ethanol to give 3.5 g of 2,5- dichlorophenylacetonitrile as a white powder melting at 89-91 C. The nitrile was suspended in 20 mL of ethanol, and 20 mL of a 25 % aqueous NaOH solution was added. The mixture was heated in a CEM Explore microwave reactor at 140 0C for 30 minutes, then cooled, poured into ice water and acidified to pH 1 with concentrated HCl to give a precipitate. The precipitate was filtered, washed with water and dried in a vacuum oven at 90 0C for 5 h to give the title compound as a white powder. 1H NMR (CDCl3) delta 3.79 (s, 2H), 7.2-7.4 (m, 3H).

References: [1]Patent: WO2008/91594,2008,A2 .Location in patent: Page/Page column 73.
[2]Patent: WO2007/14290,2007,A2 .Location in patent: Page/Page column 56.

6
[ 85482-13-9 ]
[ 915701-05-2 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 5659 - 5663.

7
[ 85482-13-9 ]
<i>N</i>-[1-(2,5-dichloro-benzyl)-1<i>H</i>-indole-2-carbonyl]-3-trifluoromethyl-benzenesulfonamide [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 5659 - 5663.

8
[ 85482-13-9 ]
MRS 3554 [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2005,vol. 48,p. 1745 - 1758.

9
[ 85482-13-9 ]
(1aS,1bR,4aS,5R,5aS)-5-[2-Chloro-6-(2,5-dichloro-benzylamino)-purin-9-yl]-3,3-dimethyl-tetrahydro-2,4-dioxa-cyclopropa[a]pentalene-1a-carboxylic acid methylamide [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2005,vol. 48,p. 1745 - 1758.

10
[ 85482-13-9 ]
[ 793695-64-4 ]

References: [1]Journal of Medicinal Chemistry,2005,vol. 48,p. 1745 - 1758.

11
[ 85482-13-9 ]
[ 10541-69-2 ]

References: [1]Journal of Medicinal Chemistry,2005,vol. 48,p. 1745 - 1758.

12
[ 85482-13-9 ]
1-(2,5-Dichloro-benzyl)-2-[1-nitro-meth-(E)-ylidene]-imidazolidine [ No CAS ]

References: [1]Pest Management Science,2000,vol. 56,p. 875 - 881.

13
[ 85482-13-9 ]
(Z)-1-(2,5-Dichlorophenyl)-2-(2-naphthyl)ethene [ No CAS ]

References: [1]Journal of the Chemical Society. Perkin transactions I,1997,p. 2903 - 2909.

14
[ 85482-13-9 ]
(E)-1-(2,5-Dichlorophenyl)-2-(2-naphthyl)ethene [ No CAS ]

References: [1]Journal of the Chemical Society. Perkin transactions I,1997,p. 2903 - 2909.

15
[ 613240-07-6 ]
[ 85482-13-9 ]
[ 613240-44-1 ]

Yield	Reaction Conditions	Operation in experiment
		The title compound was prepared in the manner analogous to Example 1F using <strong>[85482-13-9]2-bromomethyl-1,4-dichloro-benzene</strong> and the product prepared from Example 35C. m/z 265 (M-211).

References: [1]Patent: US2003/225158,2003,A1 .Location in patent: Page 58.

16
[ 672883-30-6 ]
[ 85482-13-9 ]
[ 672883-53-3 ]

Yield	Reaction Conditions	Operation in experiment
34%	With cesium hydroxide;	Example - 22; (3S)-3 -(3 -Cyclopentyloxy)-4-methoxyphenylcarboxamido)-1 -(2, dichlorobenzyl)-2, 5-dioxoazolaneThe reaction of (3S)-3-(3-cyclopentyloxy-4-methoxyphenycarboxamido)-2,5- dioxoazolane (100 mg, 0.301 mmol) with <strong>[85482-13-9]2,5-dichlorobenzyl bromide</strong> (93 mg, 0.389 mmol) using cesium hydroxide (70 mg, 0.416 mmol) as described in example 3 followed by chromatography on silica gel (40 % EtOAc in petroleum ether) gave 50 mg (34 %) of the product as white solid, mp 135-140 C; IR (KBr) 3387, 2959, 1785, 1713, 1650, 1503, 1269 cm-1; 1H NMR (300 MHz, CDCl3) delta 1.78-2.00 (m, 8H), 3.06-3.23 (m, 2H), 3.86 (s, 3H ), 4.40 (dt, J = 9.0, 6.0 Hz., 1H) 4.75-4.81 (m, 1H), 4.83 (dd, J= 18.0, 9.0 Hz, 2H), 6.78 (d, J= 9.0 Hz, 1H), 7.02 (d, J= 1.8 Hz, 1H ), 7.16-7.29 (m, 3H), 7.38 (d, J= 3.6 Hz, 1H), 7.54 (d, J = 3.6 Hz, 1H).

References: [1]Patent: WO2004/22536,2004,A1 .Location in patent: Page 68.

17
[ 672883-31-7 ]
[ 85482-13-9 ]
[ 672883-54-4 ]

Yield	Reaction Conditions	Operation in experiment
30%	With cesium hydroxide;	Example - 23; (3R)-3-(3-Cyclopentyloxy)-4-methoxyphenylcarboxamido)-1 -(2, 5-dichlorobenzyl)-2, 5-dioxo-azolane The reaction of (3R)-3-(3-cyclopentyloxy-4-methoxyphenycarboxamido)-2,5-dioxoazolane (100 mg, 0.301 mmol) with <strong>[85482-13-9]2,5-dichlorobenzyl bromide</strong> (93 mg, 0.389 mmol) using cesium hydroxide (72 mg, 0.428 mmol) as described in example 3 followed by chromatography on silica gel (40 % EtOAc in petroleum 5 ether) gave 45 mg ( 30 %) of the product as white solid, mp 135-140 C; IR (KBr) 3386, 2957, 1785, 1713, 1650, 1505, 1267 cm-1; 1H NMR (300 MHz, CDCl3) delta 1.53-1.98 (m, 8H), 3.07-3.26 (m, 2 H), 3.88 (s, 3H ), 4.42-4.48 (m, 1H ) 4.76-4.92 (m, 3H), 6.81-6.86 (m, 2 H), 7.17 -7.29 (m, 3H ), 7.42 (s, 1H), 7.53 (brs, 1H).

References: [1]Patent: WO2004/22536,2004,A1 .Location in patent: Page 68-69.

18
[ 14752-66-0 ]
[ 85482-13-9 ]
C₁₃H₉Cl₃O₂S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In 1,2-dimethoxyethane; at 70℃; for 24h;	Example 71: 1,4-Dichloro-2-[1-[(4-chlorophenyl)sulfonyl]-5-(methylsulfonyl)pentyl]benzene sodium 4-chlorobenzenesulfinate (38 mg, 0.192 mmol) and <strong>[85482-13-9]2,5-dichlorobenzyl bromide</strong> (46 mg, 0.192 mmol) were added to dimethoxyethane (5 ml).. The resulting mixture was stirred at 70C for 24 hours.. After cooling to room temperature, the reaction mixture was subjected to a short column (silica gel) and the fraction eluted with diethyl ether was concentrated under reduced pressure.. The residue thus obtained was dissolved in toluene (5 ml).. To the resulting solution were added the 4-(methylsulfonyl)-1-butanol (58 mg, 0.381 mmol) obtained in Referential Example 3 and cyanomethylenetri-n-butylphosphorane (89 mg, 0.370 mmol), followed by heating under reflux for 23 hours under an argon atmosphere.. After cooling to room temperature, the reaction mixture was concentrated under reduced pressure.. The residue was subjected to medium-pressure chromatography on a silica gel column.. From the fraction eluted with hexane:ethyl acetate (=1:1), the title compound (32 mg, 35%) was obtained as a colorless oil. IR (ATR) nu: 2933, 2869, 1581, 1465, 1394, 1313, 1278, 1191, 1133, 1083, 1039, 1012, 962, 887, 821, 752, 713, 630, 588, 532, 464 cm-1.1H-NMR (400MHz, CDCl3) delta: 1.33-1.50(2H,m), 1.80-1.96(2H,m), 2.09-2.21(1H,m), 2.48-2.59(1H,m), 2.88(3H,s), 2.90-2.99(2H,t,J=11.0,4.2Hz), 4.79(1H,dd,J=11.0,4.2 Hz), 7.15(1H,d,J=8.6Hz), 7.20-7.29(1H,m), 7.34-7.40(2H,m), 7.46-7.52(2H,m), 7.63(1H,d,J=2.5Hz). MS (m/z): 469, 471 (M++H). HRMS (FAB) for C18H20O4Cl3S2 (M++H) Calculated: 468.9869 Found: 468.9907

References: [1]Patent: EP1466898,2004,A1 .Location in patent: Page 61.

19
[ 85482-13-9 ]
[ 183500-37-0 ]
[ 183500-72-3 ]
4-{5-[4-Hydroxymethyl-4-(2,5-dichlorobenzyl)piperidine-1-ylmethyl]-2-methylimidazol-1-ylmethyl}benzonitrile [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In 3-(trifluoromethoxy)benzyl bromide;	Example 46 Preparation of 4-{5-[4-Hydroxymethyl-4-(2,5-dichlorobenzyl)piperidine-1-ylmethyl]-2-methylimidazol1-ylmethyl}benzonitrile STR68 The title compound was prepared as white solid according to the procedure described in Example 30, Step B-E substituting 3-(trifluoromethoxy)benzyl bromide with <strong>[85482-13-9]2,5-dichlorobenzyl bromide</strong> in Step B, and substituting 1-(4-cyanobenzyl)imidazole-5-carboxyaldehyde with 1-(4-cyanobenzyl)-2-methylimidazole-5-carboxyaldehyde (Example 31, Step A) in Step E. Anal. Calcd for C26 H28 N4 OCl2: C, 64.60; H, 5.84; N, 11.59. Found: C, 65.33; H, 5.70; N, 11.85.

References: [1]Patent: US5891889,1999,A .

20
[ 54582-58-0 ]
[ 85482-13-9 ]
2-[4-(2,5-Dichlorobenzyloxy)phenoxy]aniline hydrochloride [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		EXAMPLE 17 2-[4-(2,5-Dichlorobenzyloxy)phenoxy]aniline hydrochloride The title compound was obtained from 4-(2-nitrophenoxy)phenol and <strong>[85482-13-9]2,5-dichlorobenzyl bromide</strong> in the same manner as in Example 16. 1 H-NMR (DMSO-d6, 200 MHz) delta (ppm); 5.14 (s, 2H), 6.80 (d, J=9 Hz, 1H), 7.05-7.19 (m, 6H), 7.40 (dd, J=2, 8 Hz, 1H), 7.49 (dd, J=2, 8 Hz, 1H), 7.58 (d, J=8 Hz, 1H), 7.70 (d, J=2 Hz, 1H)

References: [1]Patent: US6162832,2000,A .

21
[ 16867-03-1 ]
[ 85482-13-9 ]
2-amino-3-(2,5-dichlorobenzyloxy)pyridine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In sodium hydroxide; dichloromethane; water;	(a) 2-Amino- 3-(2,5-dichlorobenzyloxy)pyridine A mixture of <strong>[85482-13-9]2,5-dichlorobenzyl bromide</strong> (14.8 g, 75.9 mmol) and 2-amino-3hydroxypyridine (7.7 g, 69.7 mmol) in 40% aqueous sodium hydroxide solution (52 ml) and dichloromethane (52 ml) was treated with Adogen 464 (5 ml) and stirred vigorously at room temperature for 16 hours. More water was added and the product extracted into dichloromethane, dried, and the solvent evaporated to obtain the product after trituration with ether (8.6 g, 46%), m.p. 103-104 C.

References: [1]Patent: US5409943,1995,A .

22
ethyl α-hydroxyimino-2-(2-tritylaminothiazol-4-yl)acetate hydrochloride [ No CAS ]
[ 85482-13-9 ]
α-(2,5-Dichlorobenzyloxyimino)-α-(2-tritylaminothiazol-4-yl)acetic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; sodium hydroxide; In 1,2-dimethoxyethane; ethanol; dichloromethane; N,N-dimethyl-formamide; mineral oil;	Preparation 1 alpha-(2,5-Dichlorobenzyloxyimino)-alpha-(2-tritylaminothiazol-4-yl)acetic acid To a suspension of sodium hydride (50% in mineral oil, 1.5 g, 30 mmole) in 50 ml of DME and cooled in an ice bath was added dropwise with stirring a solution of 7.4 g (15 mmole) of ethyl alpha-hydroxyimino-2-(2-tritylaminothiazol-4-yl)acetate hydrochloride in 50 ml of DMF. The mixture was stirred for 45 minutes without cooling after the hydroxime was added. A solution of 3.5 g (15 mmole) of <strong>[85482-13-9]2,5-dichlorobenzyl bromide</strong> in 35 ml of DME was added dropwise at room temperature and the reaction mixture was stirred overnight. The reaction mixture was poured into a mixture of ice, 1N hydrochloric acid, and ethyl acetate and the organic layer was separated, washed sequentially with 1N HCl, water, and brine and dried over sodium sulfate. The dried organic layer was evaporated to yield a foam. The foam was dissolved in methylene chloride and the solution filtered through silica gel. The gel was eluted with methylene chloride and the filtrate and elude were combined and evaporated to dryness. There were obtained 6.8 g of ethyl ester of the title compound as an orange glass. The filtration through silica gel was repeated to provide 5.3 g of product. The ester product (5.3 g, 8.6 mmole) was suspended in 200 ml of ethanol containing 50 ml of 2N sodium hydroxide and the mixture was heated at the reflux temperature for one hour. The resultant solution was concentrated under vacuum to remove the ethanol, diluted with water, and acidified with concentrated hydrochloric acid. The acidified mixture was extracted twice with ethyl acetate and the combined extracts were washed once with water, once with brine, dried over sodium sulfate, and evaporated to dryness. There were obtained 5.49 g of the title acid.

References: [1]Patent: US4698338,1987,A .

23
5-hydroxy-2-(2-methoxyphenyl)-1,3-dioxane [ No CAS ]
2-(2-bromophenyl)-5-hydroxy-1,3-dioxane [ No CAS ]
[ 135-02-4 ]
[ 85482-13-9 ]

Yield	Reaction Conditions	Operation in experiment
	In glycerol;	(5g) 5-hydroxy-2-(2-methoxyphenyl)-1,3-dioxane: Using the method of Example 5e, 40.8 g 2-methoxybenzaldehyde and 27.6 g glycerol were reacted to form 5-hydroxy-2-(2-methoxyphenyl)-1,3-dioxane, crude b.p. 150-155 C/10-5 mm.

References: [1]Patent: US4077982,1978,A .

24
[ 198153-13-8 ]
[ 85482-13-9 ]
[ 396092-09-4 ]

Yield	Reaction Conditions	Operation in experiment
	With caesium carbonate; In hexane; ethyl acetate; N,N-dimethyl-formamide;	4(a) [4-(2,5-Dichloro-benzylamino)-phenoxy]-2-phenyl-acetic acid ethyl ester. A suspension of the compound from Example 2(b) (168 mg, 0.62 mmol), <strong>[85482-13-9]2-Bromomethyl-1,4-dichloro-benzene</strong> (163 mg, 0.68 mmol), and cesium carbonate (222 mg, 0.68 mmol) in DMF (4 mL) was stirred under argon at room temperature overnight. The reaction was quenched with water, extracted with 1:1 mixture of EtOAc/hexane. The organic extracts were washed with water, brine, and dried over Na2SO4. After removing the solvent under reduced pressure, the crude product was used in the next reaction without further purification.

References: [1]Patent: US2004/58988,2004,A1 .

25
[ 1065083-09-1 ]
[ 85482-13-9 ]
[ 1065081-05-1 ]

Yield	Reaction Conditions	Operation in experiment
12%	With potassium carbonate;tetrakis(triphenylphosphine) palladium(0); In 1,4-dioxane; water; at 90℃; for 3h;	EXAMPLE 53; GENERAL PROCEDURE C; lambdaL(2-Amino-2-oxoethyl)-6-(2,5-dichlorobenzyl)pyrazolo[l,5-«]pyrimidine-3- carboxamide; A mixture of (3-[(2-amino-2-oxoethyl)amino]carbonyl}pyrazolo[l,5-alpha]pyrimidin-6- yl)boronic acid (INTERMEDIATE 57, 25 mg, 0.095 mmol), 2-(bromomethyl)- 1 ,4- dichlorobenzene (25 mg, 0.10 mmol) and Pd(PPlIs)4 (11 mg, 0.10 mmol) in dioxane (1 mL) was treated with a solution Of K2COs (29 mg, 0.21 mmol) in H2O (250 muL). The mixture was stirred at 90 0C for 3 h, cooled to r.t. and treated with HOAc (12 mul, 0.21 mmol). The reaction mixture was filtered and purified by preparative HPLC (ACE C8, 0.1% TFA - CH3CN). Yield: 4.3 mg, 12%. MS (ESI+) calcd for Ci6H13Cl2N5O2 377.0446, found 377.0446.

References: [1]Patent: WO2008/116898,2008,A1 .Location in patent: Page/Page column 99.

26
[ 1040542-76-4 ]
[ 85482-13-9 ]
[ 1040546-94-8 ]

Yield	Reaction Conditions	Operation in experiment
72%		Sodium hydride (44 mg, 1.100 mmol) was added to a solution of the compound from example 14a) (100 mg, 0.442 mmol) in N,N-Dimethylformamide (DMF) (3 ml) at 0 C. The reaction was brought to room temperature and stirred for 40 minutes. The temperature was then reduced to 0 C and <strong>[85482-13-9]2,5-dichlorobenzyl bromide</strong> (106 mg, 0.442 mmol) was added. The reaction was brought to room temperature and stirred for 3 h followed by the addition of IN HCl. The reaction was diluted with H2O and EtOAc and the layers separated. The aqueous phase was backextracted with EtOAc several times. The combined organic layers were washed with Brine, <n="108"/>dried (MgSO^, filtered and concentrated. The product was purified by column chromatography (SiO2, 15-30% EtOAc/Hexanes) to give the title compound as a white solid (122 mg, 0.317 mmol, 72%). IH NMR (400 MHz, DMSO-^6) delta ppm 12.40 (s, 1 H) 7.51 - 7.55 (m, 1 H) 7.43 (dd, J=8.59, 2.53 Hz, 1 H) 7.22 (d, J=2.53 Hz, 1 H) 5.22 (s, 2 H) 4.28 (q, J=7.07 Hz, 2 H) 3.15 (qq, J=7.07, 6.82 Hz, 1 H) 1.27 (t, J=7.07 Hz, 3 H) 1.11 (d, J=6.82 Hz, 6 H).

References: [1]Patent: WO2008/89052,2008,A2 .Location in patent: Page/Page column 106-107.

27
[ 35810-59-4 ]
[ 85482-13-9 ]
3-C-ethynyl-1,2:5,6-bis-O-(1-methylethylidene)-3-O-(2,5-dichlorobenzyl)-α-D-allofuranose [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		General Procedure 2c Step 3: 3-C-ethynyl-1 ,2:5,6-bis-O-(1-methylethylidene)-3-O-(2,5- dichorobenzyl)- alpha-D-allofuranose; Intermediate 1 ,2:5,6-Di-O-isopropylidene-3-C-ethynyl-alpha-D-allofuranose (2.84 g, 10 mmol) is dissolved in DMF (15 ml) and cooled under ice. NaH (600 mg as 60% dispersion in oil, 15 mmol, 1.5 equiv.) is added and the reaction is stirred for 2 mins, then <strong>[85482-13-9]2,5-dichlorobenzyl bromide</strong> (3.6g, 15 mmol, 1.5 equiv.) is added and the mixture is stirred at room temperature for 3 h. Ethyl acetate (120 ml) is added and washed with 1 N HCI (3 x 25 ml), brine (2 x 25 ml), dried (Na2SO4), filtered and concentrated to dry to yield the crude intermediate 3-C-ethynyl-1 ,2:5,6- bis-0-(1 -methylethylidene)-3-0-(2,5-dichlorobenzyl)- alpha-D-allofuranose as pale yellow oil.

References: [1]Patent: WO2008/95993,2008,A1 .Location in patent: Page/Page column 49.

28
4-benzyl-5-thiophen-2-yl-4H-[1,2,4]triazole-3-thiol [ No CAS ]
[ 85482-13-9 ]
[ 1012073-70-9 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2008,vol. 18,p. 1131 - 1134.

29
C₁₃H₁₁N₃S₂ [ No CAS ]
[ 85482-13-9 ]
[ 1012074-02-0 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2008,vol. 18,p. 1131 - 1134.

30
[ 13438-65-8 ]
[ 85482-13-9 ]
[ 1021873-15-3 ]

Yield	Reaction Conditions	Operation in experiment
	In N,N-dimethyl-formamide; at 80℃; for 14h;	Example 122 1-(2,5-dichlorobenzyl)-2-imino-1,2-dihydropyridine-3-carboxamide hydrobromide To a solution of 2-aminonicotinamide (0.2 g) in N,N-dimethylformamide (5 ml) was added <strong>[85482-13-9]2,5-dichlorobenzylbromide</strong> (0.39 g) (Table 2, bromide 122), and the mixture was stirred at 80C for 14 hr. The reaction mixture was diluted with ethyl acetate. The precipitate was collected by filtration and washed with ethyl acetate. The obtained precipitate was recrystallized from methanol-ethyl acetate to give the title compound (0.21 g). 1H-NMR (DMSO-d6) d ppm 5.52 (2 H, s) 6.95 (1 H, d, J=2.27 Hz) 7.06 - 7.17 (1 H, m) 7.50 - 7.59 (1 H, m) 7.63 - 7.71 (1 H, m) 8.13 (1 H, s) 8.23 (1 H, d, J=5.30 Hz) 8.52 (1 H, d, J=6.82 Hz) 8.59 (1 H, s) 9.45 (2 H, s).

References: [1]Patent: EP2077262,2009,A1 .Location in patent: Page/Page column 61.

31
[ 940865-64-5 ]
[ 85482-13-9 ]
C₂₃H₂₄Cl₃N₃O₂ [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2010,vol. 20,p. 371 - 374.

32
[ 1034856-48-8 ]
[ 85482-13-9 ]
[ 1034837-44-9 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2010,vol. 20,p. 371 - 374.

33
C₁₄H₁₆ClN₃O₂ [ No CAS ]
[ 85482-13-9 ]
[ 1034840-76-0 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2010,vol. 20,p. 371 - 374.

34
[ 85482-13-9 ]
[ 35810-59-4 ]
[ 1044589-98-1 ]

Yield	Reaction Conditions	Operation in experiment
		General Procedure 2c Step 3: 3-C-ethynyl-1 ,2:5,6-bis-O-(1 -methylethylidene)-3-O-(2,5- dichorobenzyl)- alpha-D-allofuranoseIntermediate; 1 ,2:5,6-Di-O-isopropylidene-3-C-ethynyl-alpha-D-allofuranose (2.84 g, 10 mmol) is dissolved in DMF (15 ml) and cooled under ice. NaH (600 mg as 60% dispersion in oil, 15 mmol, 1.5 equiv.) is added and the reaction is stirred for 2 mins, then <strong>[85482-13-9]2,5-dichlorobenzyl bromide</strong> (3.6g, 15 mmol, 1.5 equiv.) is added and the mixture is stirred at room temperature for 3 h. Ethyl acetate (120 ml) is added and washed with 1 N HCI (3 x 25 ml), brine (2 x 25 ml), dried (Na2SO4), filtered and concentrated to dry to yield the crude intermediate 3-C-ethynyl-1 , 2:5,6- bis-O-(1-methylethylidene)-3-O-(2,5-dichlorobenzyl)- alpha-D-allofuranose as pale yellow oil.

References: [1]Patent: WO2010/15637,2010,A1 .Location in patent: Page/Page column 60.

35
[ 5550-12-9 ]
[ 85482-13-9 ]
((2R,3S,4R,5R)-5-(2-amino-7-(2,5-dichlorobenzyl)-6-oxo-1H-purin-1-ium-9(6H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl phosphate [ No CAS ]

References: [1]European Journal of Medicinal Chemistry,2010,vol. 45,p. 1304 - 1313.

36
[ 1231944-98-1 ]
[ 85482-13-9 ]
[ 1231946-31-8 ]

Yield	Reaction Conditions	Operation in experiment
69%		At -78 C., 0.95 ml (0.95 mmol) of a 1N solution of sodium bis(trimethylsilyl)amide in tetrahydrofuran was added dropwise to a solution of 150 mg (0.43 mmol) of 4-hydroxy-5,6-dimethoxy-1-(4-methoxybenzyl)-3-propanoylpyridin-2(1H)-one (I-48) in 5 ml of dry tetrahydrofuran, and the mixture was stirred at -78 C. for 20 minutes. A solution of 518 mg (2.16 mmol) of <strong>[85482-13-9]2,5-dichlorobenzyl bromide</strong> in 1 ml of dry tetrahydrofuran was then added dropwise. The mixture was stirred for 24 hours and slowly warmed to room temperature in the process. The reaction mixture was poured into 50 ml of ice-cold 1N hydrochloric acid and the solution was extracted three times with dichloromethane. The organic phases were dried, filtered and concentrated. The residue was purified by column chromatography (silica gel, mobile phase: cyclohexane/ethyl acetate 100:0 to 100:4).Yield: 150 mg (69% of theory).1H-NMR (CDCl3): delta=1.21 (d, 3H), 3.18 (dd, 1H), 3.35 (dd, 1H), 3.77 (s, 3H), 3.79 (s, 3H), 4.10 (s, 3H), 4.65 (m, 1H), 5.05-5.11 (m, 2H), 6.81 (d, 2H), 7.05 (t, 1H), 7.20-7.25 (m, 4H).LC-MS: m/z=506 [M(Cl35)+H]+, 2 Cl}.

References: [1]Patent: US2010/168175,2010,A1 .Location in patent: Page/Page column 37-38.

37
[ 503068-26-6 ]
[ 85482-13-9 ]
[ 1228049-11-3 ]

References: [1]Journal of Medicinal Chemistry,2010,vol. 53,p. 4522 - 4530.

38
[ 79099-07-3 ]
[ 146374-27-8 ]
[ 85482-13-9 ]
[ 919112-66-6 ]

References: [1]Journal of Medicinal Chemistry,2010,vol. 53,p. 2239 - 2249.

39
[ 91419-52-2 ]
[ 85482-13-9 ]
C₁₈H₂₂Cl₂N₂O₂ [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2010,vol. 53,p. 2239 - 2249.

Historical Records

Technical Information

• Alkyl Halide Occurrence • General Reactivity • Grignard Reaction • Hiyama Cross-Coupling Reaction • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reactions of Dihalides • Stille Coupling • Substitution and Elimination Reactions of Alkyl Halides • Suzuki Coupling

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CAS No.: 85482-13-9

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