[ CAS No. 1552-42-7 ]

Name: 1552-42-7|Crystal violet lactone|96%
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Quality Control of [ 1552-42-7 ]

COA NMR CNMR HPLC LC-MS

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Product Details of [ 1552-42-7 ]

CAS No. :	1552-42-7	MDL No. :	MFCD00070611
Formula :	C₂₆H₂₉N₃O₂	Boiling Point :	609.4°C at 760 mmHg
Linear Structure Formula :	-	InChI Key :	-
M.W :	415.53 g/mol	Pubchem ID :	73773
Synonyms :

Calculated chemistry of of [ 1552-42-7 ]

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.27
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	127.24
TPSA :	36.02 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.75
Log Po/w (XLOGP3) :	3.49
Log Po/w (WLOGP) :	4.24
Log Po/w (MLOGP) :	3.76
Log Po/w (SILICOS-IT) :	3.85
Consensus Log Po/w :	3.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.71
Solubility :	0.00802 mg/ml ; 0.0000193 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.93
Solubility :	0.0489 mg/ml ; 0.000118 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-7.84
Solubility :	0.00000599 mg/ml ; 0.0000000144 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.8

Safety of [ 1552-42-7 ]

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 [ 1552-42-7 ]

* 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 [ 1552-42-7 ]
Downstream synthetic route of [ 1552-42-7 ]

[ 1552-42-7 ] Synthesis Path-Upstream 1~8

1
[ 1255-69-2 ]
[ 1552-42-7 ]

Yield	Reaction Conditions	Operation in experiment
95.4%	With hydrogenchloride; sodium hydroxide In water	EXAMPLE 1 To a 500 ml reaction vessel, 21.5 g of 2-[4,4'-bis(dimethylamino) benzhydryl]-5-dimethylaminobenzoic acid having a purity of 97.0percent was charged and 250 g of water was added. To the dispersion thus obtained, 21.5 g of activated carbon; SHIRASAGI-C (manufactured by Takeda Chemical Ind. Co.) and 2.0 g of a 49percent aqueous NaOH solution were added and stirred at 90 to 95° C. Through the reaction system thus obtained air was blown for 9 hours at a rate of 400 ml/min. After finishing the reaction, the reaction mass was filtered and the obtained cake was slurried in water, and completely dissolved by adding 19.5 g of a 36percent aqueous HCl solution. Thereafter, the activated carbon was filtered. The filtrate was neutralized to pH7.0 with a 49percent aqueous NaOH solution. The precipitated crystals were filtered, washed and dried to obtain 20.1 g of 3,3-bis(4-dimethylaminophenyl)-6-dimethylaminophthalide. The yield was 95.4percent. Formation of by-product in the reaction was 1.5percent. Selectivity of reaction was 98.4percent.
6.8 g	With dihydrogen peroxide In water for 2 h;	Taking urea 2.4g dissolved in 10 ml water, to which slowly dropping in 3 ml concentrated sulfuric acid, then adding 3.07g p-dimethylaminobenzaldehyde, heating to 50 °C, reaction 2h, after adding 2.5 ml of dimethylaniline, raising the temperature to 80 °C, thermal insulation 2h, adding 3.33g p-dimethylaminobenzoic acid, heating to 90 °C, thermal insulation 2h, add 20 ml water, thermal insulation 8h, natural cooling to room temperature, in the 50 °C, to drop by the 10g potassium hydroxide, 100 ml of water and 6 ml of the ammonia solution in a, adding 0.1g copper sulfate pentahydrate, heating to 70 °C, to wherein the instillment by 12mL 30percent hydrogen peroxide and 24 ml water into solution, dropping 2h, cooling, filtering, drying to obtain the product 6.8 g.

Reference： [1] Patent: US5973168, 1999, A,
[2] Journal of Organic Chemistry USSR (English Translation), 1986, vol. 22, # 10, p. 2012 - 2014[3] Zhurnal Organicheskoi Khimii, 1986, vol. 22, # 10, p. 2240 - 2241
[4] Patent: US4595768, 1986, A,
[5] Patent: US4271075, 1981, A,
[6] Patent: US4271075, 1981, A,
[7] Patent: US4271075, 1981, A,
[8] Patent: CN106565650, 2017, A, . Location in patent: Paragraph 0017; 0018

2
[ 77-09-8 ]
[ 1255-69-2 ]
[ 1552-42-7 ]

Reference： [1] Patent: US4595768, 1986, A,

3
[ 5339-80-0 ]
[ 1552-42-7 ]

Reference： [1] Journal of Organic Chemistry USSR (English Translation), 1986, vol. 22, # 10, p. 2012 - 2014[2] Zhurnal Organicheskoi Khimii, 1986, vol. 22, # 10, p. 2240 - 2241

4
[ 29199-08-4 ]
[ 1552-42-7 ]

Reference： [1] Journal of Organic Chemistry USSR (English Translation), 1986, vol. 22, # 10, p. 2012 - 2014[2] Zhurnal Organicheskoi Khimii, 1986, vol. 22, # 10, p. 2240 - 2241

5
[ 623927-11-7 ]
[ 1552-42-7 ]

Reference： [1] Patent: CN106565650, 2017, A,

6
[ 100-10-7 ]
[ 1552-42-7 ]

Reference： [1] Patent: CN106565650, 2017, A,

7
[ 76339-00-9 ]
[ 1552-42-7 ]
[ 76918-85-9 ]

Reference： [1] Chemical and Pharmaceutical Bulletin, 1980, vol. 28, # 12, p. 3561 - 3569

8
[ 77-78-1 ]
[ 29199-07-3 ]
[ 1552-42-7 ]

Reference： [1] Journal of Organic Chemistry USSR (English Translation), 1986, vol. 22, # 10, p. 2012 - 2014[2] Zhurnal Organicheskoi Khimii, 1986, vol. 22, # 10, p. 2240 - 2241

[ 1552-42-7 ] Synthesis Path-Downstream 1~15

1
[ 1255-69-2 ]
[ 1552-42-7 ]

Yield	Reaction Conditions	Operation in experiment
95.4%	With hydrogenchloride; sodium hydroxide; In water;	EXAMPLE 1 To a 500 ml reaction vessel, 21.5 g of 2-[4,4'-bis(dimethylamino) benzhydryl]-5-dimethylaminobenzoic acid having a purity of 97.0% was charged and 250 g of water was added. To the dispersion thus obtained, 21.5 g of activated carbon; SHIRASAGI-C (manufactured by Takeda Chemical Ind. Co.) and 2.0 g of a 49% aqueous NaOH solution were added and stirred at 90 to 95 C. Through the reaction system thus obtained air was blown for 9 hours at a rate of 400 ml/min. After finishing the reaction, the reaction mass was filtered and the obtained cake was slurried in water, and completely dissolved by adding 19.5 g of a 36% aqueous HCl solution. Thereafter, the activated carbon was filtered. The filtrate was neutralized to pH7.0 with a 49% aqueous NaOH solution. The precipitated crystals were filtered, washed and dried to obtain 20.1 g of 3,3-bis(4-dimethylaminophenyl)-6-dimethylaminophthalide. The yield was 95.4%. Formation of by-product in the reaction was 1.5%. Selectivity of reaction was 98.4%.
		B. Employing a procedure similar to that described in Example 1, part C above, the potassium salt solution of 2-[4,4'-bis(dimethylamino)benzhydryl]-5-dimethylaminobenzoic acid from A was oxidized to obtain 3,3-bis(4-dimethylaminophenyl)-6-dimethylaminophthalide (Formula I: R=CH3; X=H; Y=Z=4-(CH3)2 NC6 H4) a tan-colored solid.
	With sodium hydroxide; In water;	EXAMPLE 3 In accordance with the process of Example 1, the aqueous solution containing sodium carbonate and 2-[4,4'-bis-(dimethylamino)-benzhydryl]-5-dimethylaminobenzoic acid and cobalt complex of 1-[(2-hydroxynaphthyl)azo]-2-hydroxybenzene-5-sulfonic acid, was heated at 90 C. and 1.6 wt. parts of oxygen was fed into it under the atmospheric pressure during 5 hours, and the precipitate was separated by a filtration and washed with a dilute aqueous solution of sodium hydroxide and with water to obtain 40.7 wt. parts of 3,3-bis-(4-dimethylaminophenyl)-6-dimethylaminophthalide having a melting point of 181 to 183 C.

	With sodium hydroxide; In water;	EXAMPLE 6 In accordance with the process of Example 1, the aqueous solution containing sodium carbonate and 2-[4,4'-bis-(dimethylamino)-benzhydryl]-5-dimethylaminobenzoic acid and cobalt complex of 1-[(2-hydroxy-5-nitrophenyl)azo]-2-hydroxynaphthalene-3,6-disulfonic acid, was heated at 90 C. and 1.6 wt. parts of oxygen was fed into it under the atmospheric pressure during 5 hours, and the precipitate was separated by a filtration and washed with a dilute aqueous solution of sodium hydroxide and with water to obtain 40.9 wt. parts of 3,3-bis-(4-dimethylaminophenyl)-6-dimethylaminophthalide having a melting point of 181 to 183 C.
	With sodium hydroxide; In water;	EXAMPLE 7 In accordance with the process of Example 1, the aqueous solution containing a sodium carbonate and 2-[4,4'-bis-(dimethylamino)benzhydryl]-5-dimethylaminobenzoic acid and cobalt complex of 1-[(2-hydroxynaphthyl)azo]-2-hydroxybenzene-5-sulfonic acid [I], was heated at 90 C. and 36 wt. parts of air was fed into it under vigorously stirring during 15 hours and the precipitate was separated by a filtration and washed with a dilute aqueous solution of sodium hydroxide and with water to obtain 39.4 wt. parts of 3,3-bis-(4-dimethylaminophenyl)-6-dimethylaminophthalide having a melting point of 181 to 183 C.
6.8 g	With dihydrogen peroxide; In water; for 2.0h;	Taking urea 2.4g dissolved in 10 ml water, to which slowly dropping in 3 ml concentrated sulfuric acid, then adding 3.07g p-dimethylaminobenzaldehyde, heating to 50 C, reaction 2h, after adding 2.5 ml of dimethylaniline, raising the temperature to 80 C, thermal insulation 2h, adding 3.33g p-dimethylaminobenzoic acid, heating to 90 C, thermal insulation 2h, add 20 ml water, thermal insulation 8h, natural cooling to room temperature, in the 50 C, to drop by the 10g potassium hydroxide, 100 ml of water and 6 ml of the ammonia solution in a, adding 0.1g copper sulfate pentahydrate, heating to 70 C, to wherein the instillment by 12mL 30% hydrogen peroxide and 24 ml water into solution, dropping 2h, cooling, filtering, drying to obtain the product 6.8 g.

Reference： [1]Patent: US5973168,1999,A
[2]Journal of Organic Chemistry USSR (English Translation),1986,vol. 22,p. 2012 - 2014
Zhurnal Organicheskoi Khimii,1986,vol. 22,p. 2240 - 2241
[3]Patent: US4595768,1986,A
[4]Patent: US4271075,1981,A
[5]Patent: US4271075,1981,A
[6]Patent: US4271075,1981,A
[7]Patent: CN106565650,2017,A .Location in patent: Paragraph 0017; 0018

2
[ 1552-42-7 ]
[ 60-34-4 ]
[ 76347-53-0 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1980,vol. 28,p. 3561 - 3569

3
[ 1552-42-7 ]
[ 76339-00-9 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1980,vol. 28,p. 3561 - 3569
[2]Chemical and Pharmaceutical Bulletin,1980,vol. 28,p. 3561 - 3569

4
[ 76339-00-9 ]
[ 1552-42-7 ]
[ 76918-85-9 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1980,vol. 28,p. 3561 - 3569

5
[ 77-78-1 ]
[ 29199-07-3 ]
[ 1552-42-7 ]

Reference： [1]Journal of Organic Chemistry USSR (English Translation),1986,vol. 22,p. 2012 - 2014
Zhurnal Organicheskoi Khimii,1986,vol. 22,p. 2240 - 2241

6
[ 1552-42-7 ]
[ 98-95-3 ]
C₄₄H₄₄N₆O₈ [ No CAS ]

Reference： [1]Indian Journal of Chemistry, Section A: Inorganic, Physical, Theoretical and Analytical,1994,vol. 33,p. 658 - 660

7
[ 1552-42-7 ]
C₂₆H₂₇N₃O₂ [ No CAS ]

Reference： [1]Journal of Materials Chemistry,1998,vol. 8,p. 2677 - 2683

8
[ 5339-80-0 ]
[ 1552-42-7 ]

Reference： [1]Journal of Organic Chemistry USSR (English Translation),1986,vol. 22,p. 2012 - 2014
Zhurnal Organicheskoi Khimii,1986,vol. 22,p. 2240 - 2241

9
[ 29199-08-4 ]
[ 1552-42-7 ]

Reference： [1]Journal of Organic Chemistry USSR (English Translation),1986,vol. 22,p. 2012 - 2014
Zhurnal Organicheskoi Khimii,1986,vol. 22,p. 2240 - 2241

Yield	Reaction Conditions	Operation in experiment
95%		EXAMPLE 2 To a 500 ml autoclave, 17.1 g of 2-[4,4'-bis(dimethylamino) benzhydryl]-5-dimethylaminobenzoic acid was charged and dispersed by adding 150 g of water. To the dispersion obtained, 3.4 g of activated carbon; SHIRASAGI-C and 1.63 g of a 49% aqueous NaOH solution were added and reacted at 100 C. for 3 hours under increased air pressure of 15 kg/cm2. After finishing the reaction, the reaction mass was treated by the same procedures as carried out in Example 1 to obtain 16.1 g of desired 3,3-bis(4-dimethylaminophenyl)-6-dimethylaminophthalide. The yield was 95%. Formation of by-product in the reaction was 1.3%. Selectivity of reaction was 98.7%.
83.2%		Comparative Example 1 The same procedures as Example 1 were carried out except that activated carbon catalyst was replaced by 1.2 g of copper sulfate 5 hydrate. 3,3-Bis(4-dimethylaminophenyl)-6-dimethylaminophthalide thus obtained was 19.1 g. The yield was 83.2%. Formation of by-product in the reaction was 6.0%. Selectivity of reaction was 90.2%.
		Specific examples of these compounds are as follows. 3,3-Bis(p-dimethylaminophenyl)-6-dimethylaminophthalide, 3-(4-diethylaminophenyl)-3-(1-ethyl-2-methylindol-3-yl) phthalide, 3,3-bis(1-n-butyl-2-methylindol-3-yl)phthalide, 3,3-bis(2-ethoxy-4-diethylaminophenyl)-4-azaphthalide, 3-[2-ethoxy-4-(N-ethylanilino)phenyl]-3-(1-ethyl-2-meth ylindol-3-yl)-4-azaphthalide, 3,6-dimethoxyfluoran, ...

		EXAMPLE 1 To 1,500 wt. parts of an aqueous solution containing 21.2 wt. parts of sodium carbonate was added 41.7 wt. parts of 2-[4,4'-bis-(dimethylamino)-benzhydryl]-5-dimethylaminobenzoic acid and 0.03 wt. part of cobalt complex of 1-[(2-hydroxynaphthyl)azo]-2-hydroxybenzene-5-sulfonic acid as a catalyst and it was dissolved at an elevated temperature. The solution was heated at 80 C. and 51 wt. parts of 10% hydrogen peroxide aqueous solution was added dropwise during 1 hour (pH=9.6). The precipitated product was separated by a filtration and the resulting cake was washed with a dilute aqueous solution of sodium hydroxide and with water to obtain 41.1 wt. parts of 3,3-bis-(4-dimethylaminophenyl)-6-dimethylaminophthalide having a melting point of 181 to 183 C. As a reference, the same process was repeated except that the cobalt complex was not added. As a result, only 16.6 wt. parts of 3,3-bis-(4-dimethylaminophenyl)-6-dimethylaminophthalide was obtained.
		EXAMPLE 2 In accordance with the process of Example 1 except using 0.03 wt. part of cobalt complex of 1-[(1-phenyl-3-methyl-5-pyrazolone-4-yl)azo]-2-hydroxynaphthalene-4-sulfonic acid as a catalyst, the oxidation and the post-treatment were carried out. As a result, 40.7 wt. parts of 3,3-bis-(4-dimethylaminophenyl)-6-dimethylaminophthalide having a melting point of 180 to 183 C. was obtained.
		EXAMPLE 4 To 1,500 wt. parts of an aqueous solution containing 41.7 wt. parts of 2-[4,4'-bis-(dimethylamino)-benzhydryl]-5-dimethylaminobenzoic acid and 4.4 wt. parts of sodium hydroxide was added 0.4 wt. part of cobaltous chloride. The mixture was heated at 70 C. and 51 wt. parts of 10% aqueous solution of hydrogen peroxide was added dropwise during 1 hour (pH=9.9). The precipitate was separated and dissolved into toluene and the catalyst was separated by a filtration and toluene was distilled off to obtain 39.8 wt. parts of 3,3-bis-(4-dimethylaminophenyl)-6-dimethylaminophthalide having a melting point of 180 to 183 C.
		EXAMPLE 5 In accordance with the process of Example 4 except using cuprous acetate instead of the catalyst of Example 4, the oxidation and the post-treatment were carried out. As a result, 39.4 wt. parts of 3,3-bis-(4-dimethylaminophenyl)-6-dimethylaminophthalide having a melting point of 180 to 183 C. was obtained.
		EXAMPLE 6 : In the same manner as in Example 5 except for adding 0.1 g of cobalt chloride instead of the copper sulfate, 40.5 g of the dried crude product of a melting point of from 171 to 175C (containing an amount of CVL corresponding to 95.6 % of the theoretical amount) were obtained.
		EXAMPLE 10 : In the same manner as in Example 8 except for adding the same amount of the same MH within 5 hours instead of 10 hours, 412 g of the dried crude product of a melting point of from 172 to 175C (containing an amount of CVL corresponding to 93 % of the theoretical amount) were obtained.
		EXAMPLE 11 : In the same manner as in Example 8 except for using 500 ml of an aqueous 9.8 % by weight solution of sulfuric acid instead of the aqueous solution of sulfuric acid used in Example 8, 395 g of the dried crude product of a melting point of from 170 to 178C (containing an amount of CVL corresponding to 90 % of the theoretical amount) were obtained.
		EXAMPLE 12 : In the same manner as in Example 8 except for using 1 g of cobalt chloride instead of 0.5 g of copper sulfate, 406 g of the dried crude product of a melting point of from 172 to 175C (containing an amount of CVL corresponding to 93 % of the theoretical amount) were obtained.
		EXAMPLE 13 : In the same manner as in Example 8 except for introducing oxygen at ordinary pressure to the reaction solution for 5 hours until the solution was saturated by oxygen instead of introducing air, 412 g of the dried crude product of a melting point of from 172 to 175C (containing an amount of CVL corresponding to 93 % of the theoretical amount) were obtained.
		EXAMPLE 7 : In the same manner as in Example 5 except for introducing oxygen at ordinary pressure into the reaction solution for 5 hours until the solution was saturated instead of air, 40.8 g of the dried crude product of a melting point of from 172 to 175C (containing an amount of CVL corresponding to 97 % of the theoretical amount) were obtained.

11
[ 77-09-8 ]
[ 1255-69-2 ]
[ 1552-42-7 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydroxide; acetic acid; In water; toluene;	A significant infrared maximum appeared at 1710 (C=O; s) cm-1. The remaining toluene layer from above was evaporated to dryness to obtain 26.0 g of a sticky pale blue-colored solid. A ten gram aliquot of the solid was slurried in 50.0 ml of hot toluene, the undissolved solid collected by filtration after cooling to room temperature and washed with 10.0 ml of toluene and dried in vacuo to obtain 5.8 g of an iron complex of 2-[4,4'-bis(dimethylamino)benzhydryl]-5-dimethylaminobenzoic acid as a gray-colored solid. The thus obtained iron complex was slurried in water and rendered alkaline to phenolphthalein test paper by the addition of five percent aqueous sodium hydroxide, heated to approximately 90 C., cooled to approximately 30 C. and filtered twice through diatomaceous earth. The slightly hazy filtrate was slowly made acid to approximately pH 5 by the addition of dilute aqueous acetic acid. The solid which separated was collected by filtration, washed with water and air dried to obtain 2-[4,4'-bis(dimethylamino)benzhydryl]-5-dimethylaminobenzoic acid (Formula III: R=CH3; X=H; Y=Z=4-(CH3)2 NC6 H4) as a light gray-colored solid which melted over the range 203-210 C. The infrared spectrum had a significant maximum at 1710 (C=O; s) cm-. The nuclear magnetic resonance spectrum was concordant with the assigned structure. The combined toluene filtrate and wash from above was evaporated to obtain 4.4 g of 3,3-bis(4-dimethylaminophenyl)-6-dimethylaminophthalide (Formula I: R=CH3; X=H; Y=Z=4-(CH3)2 NC6 H4), a dark blue-colored solid. A significant infrared maximum appeared at 1759 (C=O; s) cm-1. The nuclear magnetic resonance spectrum was consistent with the assigned structure. A toluene solution of the product spotted on silica gel develops a blue-colored image.

Reference： [1]Patent: US4595768,1986,A

12
tris(acetonitrile)pentamethylcyclopentadienylruthenium(II) hexafluorophosphate [ No CAS ]
[ 1552-42-7 ]
[ 926919-99-5 ]
[(η6-crystal violet lactone)(RuCp*)2](PF6)2 [ No CAS ]

Reference： [1]Journal of Organometallic Chemistry,2007,vol. 692,p. 93 - 110

13
[ 88945-10-2 ]
[ 1552-42-7 ]
[ 926919-82-6 ]

Reference： [1]Journal of Organometallic Chemistry,2007,vol. 692,p. 93 - 110

14
[ 623927-11-7 ]
[ 1552-42-7 ]

Reference： [1]Patent: CN106565650,2017,A

15
[ 100-10-7 ]
[ 1552-42-7 ]

Reference： [1]Patent: CN106565650,2017,A

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P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
P282	Wear cold insulating gloves/face shield/eye protection.
P283	Wear fire/flame resistant/retardant clothing.
P284	Wear respiratory protection.
P285	In case of inadequate ventilation wear respiratory protection.
P231 + P232	Handle under inert gas. Protect from moisture.
P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
P306	IF ON CLOTHING:
P307	IF exposed:
P308	IF exposed or concerned:
P309	IF exposed or if you feel unwell:
P310	Immediately call a POISON CENTER or doctor/physician.
P311	Call a POISON CENTER or doctor/physician.
P312	Call a POISON CENTER or doctor/physician if you feel unwell.
P313	Get medical advice/attention.
P314	Get medical advice/attention if you feel unwell.
P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
P333	If skin irritation or rash occurs:
P334	Immerse in cool water/wrap n wet bandages.
P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
P381	Eliminate all ignition sources if safe to do so.
P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
Code	Phrase
P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
P404	Store in a closed container.
P405	Store locked up.
P406	Store in corrosive resistant/ container with a resistant inner liner.
P407	Maintain air gap between stacks/pallets.
P410	Protect from sunlight.
P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
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. 1552-42-7 ]

Quality Control of [ 1552-42-7 ]

Related Doc. of [ 1552-42-7 ]

Product Details of [ 1552-42-7 ]

Calculated chemistry of of [ 1552-42-7 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 1552-42-7 ]

Application In Synthesis of [ 1552-42-7 ]

[ 1552-42-7 ] Synthesis Path-Upstream 1~8

[ 1552-42-7 ] Synthesis Path-Downstream 1~15

Related Functional Groups of [ 1552-42-7 ]

Amines

Aryls

Esters

Related Parent Nucleus of [ 1552-42-7 ]

Benzofurans

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 1552-42-7 ]

Related Parent Nucleus of
[ 1552-42-7 ]