[ CAS No. 114971-52-7 ] {[proInfo.proName]}

Name: 114971-52-7|Benzyltrimethylammonium dichloroiodate|98%
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Quality Control of [ 114971-52-7 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 114971-52-7 ]

Product Details of [ 114971-52-7 ]

CAS No. :	114971-52-7	MDL No. :	MFCD00075259
Formula :	C₁₀H₁₆Cl₂IN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PPDJNZTUDFPAHX-UHFFFAOYSA-N
M.W :	348.05	Pubchem ID :	2724680
Synonyms :	Trimethylbenzylammonium dichloroiodide	Chemical Name :	Benzyltrimethylammonium dichloroiodate

Calculated chemistry of [ 114971-52-7 ]

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	73.93
TPSA :	0.0 Å²

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-3.05
Log Po/w (XLOGP3) :	-0.51
Log Po/w (WLOGP) :	0.12
Log Po/w (MLOGP) :	-0.08
Log Po/w (SILICOS-IT) :	1.75
Consensus Log Po/w :	-0.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.86
Solubility :	4.79 mg/ml ; 0.0137 mol/l
Class :	Very soluble
Log S (Ali) :	0.98
Solubility :	3310.0 mg/ml ; 9.51 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-4.0
Solubility :	0.0348 mg/ml ; 0.0001 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.21

Safety of [ 114971-52-7 ]

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

Application In Synthesis of [ 114971-52-7 ]

* 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 [ 114971-52-7 ]
Downstream synthetic route of [ 114971-52-7 ]

[ 114971-52-7 ] Synthesis Path-Upstream 1~2

1
[ 56-93-9 ]
[ 114971-52-7 ]

Reference： [1] Tetrahedron Letters, 2012, vol. 53, # 41, p. 5555 - 5558
[2] Synthesis, 1988, # 7, p. 545 - 546
[3] Chemistry Letters, 1987, p. 2109 - 2112
[4] Chemical Communications, 2013, vol. 49, # 39, p. 4346 - 4348

2
[ 121309-88-4 ]
[ 108-88-3 ]
[ 98-87-3 ]
[ 114971-52-7 ]
[ 100-44-7 ]

Reference： [1] Tetrahedron Letters, 1988, vol. 29, # 45, p. 5783 - 5786

[ 114971-52-7 ] Synthesis Path-Downstream 1~14

1
[ 56-93-9 ]
[ 114971-52-7 ]

Reference： [1]Tetrahedron Letters,2012,vol. 53,p. 5555 - 5558
[2]Synthesis,1988,p. 545 - 546
[3]Chemistry Letters,1987,p. 2109 - 2112
[4]Chemical Communications,2013,vol. 49,p. 4346 - 4348

2
[ 114971-52-7 ]
[ 121309-88-4 ]

Reference： [1]Tetrahedron Letters,1988,vol. 29,p. 5783 - 5786
[2]Chemistry Letters,1989,p. 415 - 418

3
[ 121309-88-4 ]
[ 108-88-3 ]
[ 98-87-3 ]
[ 114971-52-7 ]
[ 100-44-7 ]

Reference： [1]Tetrahedron Letters,1988,vol. 29,p. 5783 - 5786

4
[ 121309-88-4 ]
[ 114971-52-7 ]

Yield	Reaction Conditions	Operation in experiment
	at 106 - 125℃;
	Heating;

Reference： [1]Kajigaeshi, Shoji; Kakinami, Takaaki; Moriwaki, Masayuki; Tanaka, Toshio; Fujisaki, Shizuo [Tetrahedron Letters, 1988, vol. 29, # 45, p. 5783 - 5786]
[2]Kajigaeshi, Shoji; Shinmasu, Youichi; Fujisaki, Shizuo; Kakinami, Takaaki [Chemistry Letters, 1989, p. 415 - 418]

5
[ 861841-97-6 ]
[ 114971-52-7 ]
[ 861841-98-7 ]

Yield	Reaction Conditions	Operation in experiment
77%		e) 7-benzyloxy-5-(2-chloro-acetyl)-1H-quinolin-2-one 7.0 g (23.9 mmol) 5-acetyl-7-benzyloxy-1H-quinolin-2-one and 19.0 g (54.6 mmol) benzyltrimethylammonium dichloriodate are stirred in 43 mL acetic acid, 7 mL water and 147 mL dichloroethane at 65 C. After 4.5 hours the reaction is stopped by the addition of 400 mL sodium carbonate solution and 50 mL of 5% sodium sulphite solution. The insoluble constituents are suction filtered, washed with water and dried. Yield: 6.0 g (77%); mass spectroscopy: [M+H]+=328.

Reference： [1]Patent: US2007/203125,2007,A1 .Location in patent: Page/Page column 35

6
[ 114971-52-7 ]
[ 95-74-9 ]
[ 755031-80-2 ]

Yield	Reaction Conditions	Operation in experiment
63%	With calcium carbonate; In methanol; dichloromethane; at 20℃;	Example 310A 5-chloro-2-iodo-4-methylaniline 3-CHLORO-4-METHYLANILINE (1. 50G, 10.6 mmol) and benzyltrimethylammonium dichloroiodate (4.60g, 13.2 mmol) were dissolved in CH2C12 (50 mL) and MEOH (20 mL), then CACO3 (3.10g, 31. 0 mmol) was added and the reaction stirred at room temperature overnight. The reaction was diluted with Et20 (200 mL), filtered through CELITE and concentrated. The crude material was purified by column chromatography using 97. 5/2. 5 HEXANE/ETOAC, giving the product (1. 80g, 63%) as light tan solids. MS (DCI) m/e 268 and 270 (M+H) + ; IH NMR (300 MHz, CDC13) 8 7.48 (s, 1H), 6.76 (s, 1H), 4.00 (v br s, 2H), 2.22 (s, 3H).

Reference： [1]Patent: WO2004/76424,2004,A1 .Location in patent: Page 206-207

7
benzyltrimethylammonium dichloroiodate [ No CAS ]
[ 108-46-3 ]
[ 19403-92-0 ]

Yield	Reaction Conditions	Operation in experiment
2.78 g (63%)	With calcium carbonate In methanol; dichloromethane; ethyl acetate	9 2,4,6-Triiodophenyl-bis-(2-methylpentanoate) STR14 EXAMPLE 9 2,4,6-Triiodophenyl-bis-(2-methylpentanoate) STR14 A mixture of 1.00 g (9.08 mmol) of resorcinol, 6.12 g (61.1 mmol) of calcium carbonate and 9.80 g (28.2 mmol) of benzyltrimethylammonium dichloroiodate (BTMAICl2) in 13 ml dichloromethane/5 ml methanol was placed under nitrogen and stirred for 4 hrs. The mixture was filtered and concentrated in vacuo. The resulting residue was partitioned between 100 ml of ethyl acetate and 50 ml of saturated NaHCO3 solution. The ethyl acetate layer was washed with brine (25 ml) and dried over Na2 SO4. Concentration in vacuo produced a dark brown solid. The solid was dissolved in a minimum amount of ethyl acetate and was purified by flash chromatography on 100 g of silica gel with 20% ethyl acetate/hexane as the eluent. The first 125 ml to elute contained nothing while the pure product eluted with the next 224 ml. Concentration in vacuo afforded 2.78 g (63%) of 2,4,6-triiodoresorcinol as a cream colored solid. 1 H-NMR (300 MHz) spectral data were consistent with the desired structure.

Reference： [1]Current Patent Assignee: GENERAL ELECTRIC CO - US5336484, 1994, A

8
[ 284030-61-1 ]
[ 114971-52-7 ]
[ 284030-62-2 ]

Yield	Reaction Conditions	Operation in experiment
68%	With zinc(II) chloride; In acetic acid; for 0.25h;Heating / reflux;	A stirring mixture comprised of methyl 7-fluoro-6-(2-methyl-phenylamino)-1H-benzoimidazole-5-carboxylate (0.2492 g, 8.326*10-4 mol), benzyltrimethylammonium dichloroiodinate (Aldrich, 95%, 0.3934 g, 0.00113 mol), and zinc chloride (0.1899 g, 0.00139 mol) in glacial acetic acid (20 ml) was brought to reflux for 15 minutes. The hot suspension was filtered to isolate the precipitate which was dried in the vacuum oven (90 C., ca. 10 mm Hg) overnight to afford 0.2392 g of a green powder; 68% yield; m.p. 219-220 C. DEC; 1H-NMR (400 MHz; DMSO) delta 8.71 (s, 1H), 8.02 (s, 1H), 7.85 (broad s, 1H), 7.43 (d, 1H, J=1.7 Hz), 7.24 (dd, 1H, J=8.5, 2.2 Hz), 6.24 (dd, 1H, J=8.5, 5.4 Hz), 3.76 (s, 3H), 2.22 (s, 3H); 19F-NMR (376 MHz; DMSO) delta -132.86 (s); MS (APCl+) 426 (M+1, 48), 169 (100); (APCl-) 424 (M-1, 100); IR (KBr) 1704, 1508, 1227 cm-1.

Reference： [1]Patent: US7030119,2006,B1 .Location in patent: Page/Page column 41

9
methyl 7-fluoro-6-(2-methyl-phenylamino)-1H-benzooxazole-5-carboxylate [ No CAS ]
[ 114971-52-7 ]
methyl 7-fluoro-6-(4-iodo-2-methyl-phenylamino)-1H-benzooxazole-5-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With zinc(II) chloride; In acetic acid; for 0.25h;Heating / reflux;	A stirring mixture comprised of methyl 7-fluoro-6-(2-methyl-phenylamino)-1H-benzooxazole-5-carboxylate (0.042 M), benzyltrimethylammonium dichloroiodinate (Aldrich, 95%, 0.057 M, 1.36 equiv.), and zinc chloride (0.070 M, 1.67 equiv.) in glacial acetic acid is brought to reflux for 15 minutes. The mixture is concentrated in vacuo and the residue taken up into diethyl ether. The ether solution is washed with dilute aqueous hydrochloric acid, water, and brine, is dried (MgSO4), and is concentrated in vacuo to obtain the desired product. The product may be purified by recrystallization with an appropriate solvent like ethanol.

Reference： [1]Patent: US7030119,2006,B1 .Location in patent: Page/Page column 46

10
[ 70160-51-9 ]
[ 114971-52-7 ]
[ 124-63-0 ]
[ 1203905-20-7 ]

Reference： [1]Organic and Biomolecular Chemistry,2009,vol. 7,p. 4862 - 4870

11
[ 621-44-3 ]
[ 114971-52-7 ]
[ 74-88-4 ]
[ 1253795-12-8 ]

Yield	Reaction Conditions	Operation in experiment
		5.4 A solution of 3-nitro-tyrosine (1 g, 4.4 mmol, 1 eq) was dissolved in acetone:H20 (1 : 1 , 10 mL) and treated with NaHC03 (554 mg, 1.5 eq) and Boc20 (946 iL, 1 eq) and allowed to stir overnight. The reaction was acidified with 5% citric acid (pH - 3) and extracted 3x with EtOAc then the combined organic fractions were washed with brine, dried over sodium sulfate and concentrated. The crude (1.37 g, 4.2 mmol, 1 eq) was taken up in a 5:2 mixture of DCM MeOH (56 mL), treated with BTMA-IC12 (1.6 g, 1.1 eq) and NaHC03 (2.47 g, 7 eq) and allowed to stir overnight. The solid NaHCCb was then filtered, the filtrate was concentrated and acidified with 5 % citric acid (pH - 3). The aqueous layer was extracted 3x with EtOAc and the combined organic layers were dried over sodium sulfate and concentrated. The crude material (1.89 g, 4.19 mmol, 1 eq) was dissolved in acetone, and treated with K2CO3 (2.9 g, 5 eq) and Mel (1.3 mL, 5 eq) and heated to reflux over two days. The reaction mixture was then allowed to cool to room temperature, the reaction was quenched with a small amount of water and the volatiles were evaporated. 5% citric acid (pH - 3) and EtOAc were added then separated and the aqueous layer was extracted 2x with EtOAc. The combined organic layers were washed with brine, dried over sodium sulfate and concentrated. The crude material was purified via column chromatography (0-0.5% MeOH in DCM) to yield compound 5.4 (1.67 g, 82% yield over 3 steps). H NMR (CDC13, 500 MHz) delta (ppm) 7.80 (d, J = 1.5 Hz, 1H), 7.56 (d, J = 1.5 Hz, 1 H), 5.12 (d, J = 6.5 Hz, 1 H), 4.54-4.53 (m, 1H), 3.94 (s, 3H), 3.76 (s, 3H), 3.18 (dd, J = 5.0 Hz, J = 14.0 Hz, 1H) 2.98 (dd, J = 6.5 Hz, J = 14.0 Hz, 1H) 1.41 (s, 9H) 13C NMR (CDC13, 500 MHz) delta (ppm) 171.5, 155.0, 152.1 , 144.9, 143.8, 135.1, 126.4, 94.3, 80.5, 62.8, 54.2, 52.8, 37.0, 28.4. MS (ESI) m/z 503.0 (M + Na+). Compound 5.4 (127 mg, 0.27mmol, 1 eq) was then dissolved in DCM (2.5 mL) and treated with TFA (0.5 mL). When TLC analysis indicated the complete consumption of starting material the volatiles were blown off and the residue was diried under vacuum. The residue was then taken up in EtOAc and saturated NaHC03, the aqueous layer was extracted 3x with EtOAc, the combined organic layers were dried over sodium sulfate and concentrated. The resulting compound 5.6 (101 mg) was used without further purification.

Reference： [1]Patent: WO2013/138187,2013,A1 .Location in patent: Page/Page column 139; 140

12
1-[6-(4-chlorophenoxy)-2-(trifluoromethyl)-3-pyridyl]ethanone [ No CAS ]
[ 114971-52-7 ]
2-chloro-1-[6-(4-chlorophenoxy)-2-(trifluoromethyl)-3-pyridyl]ethanone [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
83%	In methanol; 1,2-dichloro-ethane; at 75℃; for 4h;	A mixture of 1-[6-(4-chlorophenoxy)-2-(trifluoromethyl)-3-pyridyl]ethanone (8.6 g, 27.2 mmol) andbenzyltrimethylammonium dichloroiodate (18.9 g, 54.4 mmol) in 1 ,2-dichloroethane (60 mL) and methanol (20mL) was heated to 75 C for 4 h, before the mixture was concentrated, then diluted with ethyl acetate, washedwith Na25203 (10% w/w aqueous solution), washed with brine, dried (over Mg504), concentrated, and passed over a plug of silica (heptane/ethyl acetate=1/1, 254 nm) to give 8.3 g (83% yield, 96% pure) of the target compound as a pale yellow solid.MS (ESI): 348.99 ([M+H]j

Reference： [1]Patent: WO2017/29179,2017,A1 .Location in patent: Page/Page column 59; 60

13
1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridyl]ethanone [ No CAS ]
[ 114971-52-7 ]
2-chloro-1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridyl]ethanone [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In methanol; 1,2-dichloro-ethane; at 75℃; for 4h;	A mixture of 1 -[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridyl]ethanone (3.6 g, 11.4 mmol) and benzyltrimethylammonium dichloroiodate (7.93 g, 22.8 mmol) in 1 ,2-dichloroethane (30 mL) and methanol (10 mL) was heated to 75 C for 4 h, before the mixture was concentrated, then diluted with ethyl acetate, washedwith Na25203 (10% w/w aqueous solution), washed with brine, dried (over Mg504), concentrated, and passed over a plug of silica (heptane/ethyl acetate=85/15, 254 nm) to give 3.4 g (58% yield, 69% pure) of the target compound as a colourless oil, which was used without further purification.MS (ESI): 348.99 ([M+H]j

Reference： [1]Patent: WO2017/29179,2017,A1 .Location in patent: Page/Page column 60

14
1-[2-chloro-6-(4-chlorophenoxy)-3-pyridyl]ethanone [ No CAS ]
[ 114971-52-7 ]
2-chloro-1-[2-chloro-6-(4-chlorophenoxy)-3-pyridyl]ethanone [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In methanol; 1,2-dichloro-ethane; at 75℃; for 6h;	To a solution of 1-[2-chloro-6-(4-chlorophenoxy)pyridin-3-yl]ethanone (2.24 g, 7.94 mmol) in dichloroethane (15.0 mL) and methanol (5.0 mL) was added benzyltrimethylammonium dichloroiodate (5.52 g, 15.9 mmol) in one portion, and the mixture was heated at 75 C for 6 h, then concentrated. The residue was taken up in ethyl acetate and water, phases separated, washed with 10% w/w aqueous Na25203, brine, dried (Mg504), andconcentrated. Flash column chromatography (heptane/ethyl acetate) yielded the desired 2-chloro- 1 -[2-chloro-6- (4-chlorophenoxy)pyridin-3-yl]ethanone (1.76 g, 62% yield, 89% pure) as a colourless oil.MS (ESI): 315.96 ([M+H]j

Reference： [1]Patent: WO2018/54829,2018,A1 .Location in patent: Page/Page column 67; 68

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H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 114971-52-7 ] {[proInfo.proName]}

Quality Control of [ 114971-52-7 ]

Related Doc. of [ 114971-52-7 ]

Product Details of [ 114971-52-7 ]

Calculated chemistry of [ 114971-52-7 ]

Physicochemical Properties

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Lipophilicity

Druglikeness

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Medicinal Chemistry

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Application In Synthesis of [ 114971-52-7 ]

[ 114971-52-7 ] Synthesis Path-Upstream 1~2

[ 114971-52-7 ] Synthesis Path-Downstream 1~14

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