[ CAS No. 89331-94-2 ] {[proInfo.proName]}

Name: 89331-94-2|6'-(Dibutylamino)-3'-methyl-2'-(phenylamino)-3H-spiro[isobenzofuran-1,9'-xanthen]-3-one|97%
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SKU: A152356
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3d Animation Molecule Structure of 89331-94-2

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Quality Control of [ 89331-94-2 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 89331-94-2 ]

Product Details of [ 89331-94-2 ]

CAS No. :	89331-94-2	MDL No. :	MFCD00307579
Formula :	C₃₅H₃₆N₂O₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XAAILNNJDMIMON-UHFFFAOYSA-N
M.W :	532.67	Pubchem ID :	3534526
Synonyms :

Calculated chemistry of [ 89331-94-2 ]

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.29
Num. rotatable bonds :	9
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	162.26
TPSA :	50.8 Å²

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.52
Log Po/w (XLOGP3) :	8.66
Log Po/w (WLOGP) :	8.6
Log Po/w (MLOGP) :	5.53
Log Po/w (SILICOS-IT) :	7.72
Consensus Log Po/w :	7.21

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-8.45
Solubility :	0.0000019 mg/ml ; 0.0000000036 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.6
Solubility :	0.000000132 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-12.61
Solubility :	0.0000000001 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.37

Safety of [ 89331-94-2 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 89331-94-2 ]

* 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 [ 89331-94-2 ]

[ 89331-94-2 ] Synthesis Path-Downstream 1~10

1
[ 89331-94-2 ]
C₃₅H₃₆N₂O₃ [ No CAS ]

Reference： [1]Bulletin of the Chemical Society of Japan,1997,vol. 70,p. 2757 - 2763

2
C₃₅H₃₆N₂O₃ [ No CAS ]
[ 89331-94-2 ]

Reference： [1]Bulletin of the Chemical Society of Japan,1997,vol. 70,p. 2757 - 2763

3
[ 89331-94-2 ]
2-methyl-3-anilino-7-dibutylamino-9-(o-carboxyphenyl) xanthene [ No CAS ]

Reference： [1]Journal of Molecular Structure,1999,vol. 510,p. 35 - 51

4
[ 41317-15-1 ]
[ 54574-82-2 ]
[ 89331-94-2 ]

Yield	Reaction Conditions	Operation in experiment
94.6%	With sulfuric acid; In dichloromethane; water; at 35 - 40℃; for 4.5h;	1). To a 500 mL four-necked flask was added 150 mL of dichloromethane,2-carboxy-4'-dibutylamino-2'-hydroxyBenzophenone55.4 g (0.15 mol) and2-methyl-4-methoxydiphenylamine32 g (0.15 mol),Under stirring, 40 mL (about73.5g) 98% sulfuric acid, to the material all dissolved, the temperature maintained at 35 below. After the dropwise addition, the temperature was raised to 40 C and refluxed for 4.5 h.2). After the reaction was continued, stirring was continued, 150 ml of water was slowly added to the four-necked flask, and the dichloromethane was recovered by heat dissipation,The temperature of the reaction solution was controlled at 65-70 C to recover dichloromethane and incubated for 30 min. Add toluene 150mL, continue to heat up toAfter stirring at 85-90 C for 30 min, the mixture was stirred, allowed to stand, and the lower acidic aqueous solution was separated. The upper organic phase was added with a small amount of hot waterThe water is about 60 C, about 50 g), the organic phase is cooled to below 20 C to crystallize, filtered, and the filter cake is treated with a small amount (about 30 ml)Washed with methanol and dried at 70 C for 2 h to give 75.5 g of a white solid in 94.6% yield. By HPLC, the product of formula IVCompound content> 99.5%, melting point 182.6-184.0 C.In the benzophenone derivative described in this embodiment, R1 and R2 each represent a butyl group. That is, the benzophenone derivative is<strong>[54574-82-2]2-carboxy-4'-dibutylamino-2'-hydroxybenzophenone</strong>;Black fulleane thermal pressure sensitive dye is3-dibutylamino-6-methyl-7-phenylaminofluoran.

Reference： [1]Patent: CN105838105,2016,A .Location in patent: Paragraph 0059-0078
[2]Bulletin of the Chemical Society of Japan,1997,vol. 70,p. 2757 - 2763
[3]Molecular Crystals and Liquid Crystals,2009,vol. 504,p. 155 - 163
[4]Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy,2010,vol. 76,p. 293 - 296
[5]Dyes and Pigments,2012,vol. 92,p. 1058 - 1061

5
[ 107-15-3 ]
[ 89331-94-2 ]
[ 1236989-43-7 ]

Reference： [1]Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy,2010,vol. 76,p. 293 - 296
[2]Molecular Crystals and Liquid Crystals,2009,vol. 504,p. 155 - 163

6
[ 89331-94-2 ]
[ 1254831-52-1 ]

Reference： [1]Molecular Crystals and Liquid Crystals,2009,vol. 504,p. 155 - 163

7
[ 89331-94-2 ]
dibutyl-[9-(2-carboxy-phenyl)-6-methyl-7-phenylamino-xanthen-3-ylidene]-ammonium [ No CAS ]

Reference： [1]Bulletin of the Korean Chemical Society,2013,vol. 34,p. 1225 - 1231

8
[ 2797-28-6 ]
[ 89331-94-2 ]
C₃₅H₃₇N₂O₃⁽¹⁺⁾*C₂₄BF₂₀^(1-) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
24.3 g	With hydrogenchloride; In dichloromethane; water; at 20℃; for 2h;	Into a round-bottom flask equipped with a stirring apparatus, 10.6 g (20.0 mmol) of 2?-anilino-6?-(dibuty- lamino)-3?-methylspiro[phthalide-3,9?-xanthene] (Compound 90: trade name, Black 400; produced by Fukui Yamada Chemical Co., Ltd.), 4.2 g (40.0 mmol) of concentrated hydrochloric acid (produced by Wako Pure Chemical Industries, Ltd.), 15.2 g (20.0 mmol) of LiFABA (produced by Tosoh Finechem Corp.), and 100 mL of dichloromethane were added, and the reaction was carried out at room temperature for 2 hours. After dilution of the reaction solution with dichloromethane, it was washed with water. The solvent was removed from the reaction solution byconcentration under reduced pressure to obtain 24.3 g (yield: 100%) of a black solid carboxylic acid derivative having a tetrakis(pentafluorophenyl)borate (IV) anion as a counter anion (Compound 91).

Reference： [1]Patent: US2017/342031,2017,A1 .Location in patent: Paragraph 0682

9
N-(4-hydroxy-2-methylphenyl)-N-phenylformamide [ No CAS ]
[ 89331-94-2 ]

Reference： [1]Patent: CN108191883,2018,A

10
C₂₂H₁₇NO₅ [ No CAS ]
[ 67676-48-6 ]
[ 89331-94-2 ]

Yield	Reaction Conditions	Operation in experiment
91%	With sulfuric acid; at 15 - 20℃;	S3, the benzophenone acid intermediate obtained in the step S2 is dissolved in 250 mL of a three-necked flask containing 95 g of 95% by mass concentrated sulfuric acid, and continuously stirred.After the benzophenone acid intermediate is completely dissolved, 26.6 g of N,N-tetrabutylm-phenylenediamine (0.08 mol) is added, and the reaction is carried out at a temperature of 15 to 20 C for 4 to 5 hours; S4, the solution after the end of the reaction in step S3 is slowly added dropwise to 200 g of ice-water mixture, stirred for 3 to 4 hours, filtered, and the filter cake is dissolved in 160 mL of toluene.Add 32 g of sodium hydroxide aqueous solution (concentration: 0.32 mol / L), stir, and heat to reflux for 1-2 h to obtain a reflux mixture; S5, the refluxing mixture of the step S4 is cooled to room temperature, the separatory funnel is allowed to stand to separate the aqueous phase and the organic phase, and the aqueous phase is recovered. The organic phase is dried with sodium sulfate, and concentrated by evaporation to a liquid volume of 100 mL or less.The mixture was heated under reflux for 2 to 3 hours, cooled, crystallized, filtered, and the filter cake was washed with 30 mL of methanol and dried in vacuo to give 39.9 g of pale yellow crystals.It is 2-aniline-3-methyl-6-dibutylaminofluoran (named ODB-2), and its purity is 99.2% by liquid chromatography.That is, the yield of the product 2-aniline-3-methyl-6-dibutylaminofluoran is 91%;

Reference： [1]Patent: CN108191883,2018,A .Location in patent: Paragraph 0038; 0039; 0040

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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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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. 89331-94-2 ] {[proInfo.proName]}

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[ 89331-94-2 ] Synthesis Path-Downstream 1~10

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Aryls

Esters

Amines

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[ 89331-94-2 ]

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[ 89331-94-2 ]