[ CAS No. 2439-85-2 ] {[proInfo.proName]}

Name: 2439-85-2|2-Bromoisoindoline-1,3-dione|95%
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SKU: A291139
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3d Animation Molecule Structure of 2439-85-2

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Quality Control of [ 2439-85-2 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 2439-85-2 ]

Product Details of [ 2439-85-2 ]

CAS No. :	2439-85-2	MDL No. :	MFCD00005888
Formula :	C₈H₄BrNO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MARXMDRWROUXMD-UHFFFAOYSA-N
M.W :	226.03	Pubchem ID :	75542
Synonyms :

Calculated chemistry of [ 2439-85-2 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.78
TPSA :	37.38 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	1.69
Log Po/w (WLOGP) :	1.21
Log Po/w (MLOGP) :	1.72
Log Po/w (SILICOS-IT) :	1.62
Consensus Log Po/w :	1.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.68
Solubility :	0.477 mg/ml ; 0.00211 mol/l
Class :	Soluble
Log S (Ali) :	-2.09
Solubility :	1.84 mg/ml ; 0.00813 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.92
Solubility :	0.27 mg/ml ; 0.0012 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.39

Safety of [ 2439-85-2 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362+P364-P403+P233-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 2439-85-2 ]

* 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.

Upstream synthesis route of [ 2439-85-2 ]
Downstream synthetic route of [ 2439-85-2 ]

[ 2439-85-2 ] Synthesis Path-Upstream 1~11

1
[ 136918-14-4 ]
[ 2439-85-2 ]

Reference： [1] Bulletin of the Chemical Society of Japan, 1993, vol. 66, # 8, p. 2426 - 2428
[2] Synlett, 2006, # 2, p. 194 - 200
[3] Bulletin of the Chemical Society of Japan, 1985, vol. 58, # 2, p. 769 - 770
[4] Beilstein Journal of Organic Chemistry, 2013, vol. 9, p. 1407 - 1413
[5] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 8, p. 163
[6] Justus Liebigs Annalen der Chemie, 1935, vol. 516, p. 231,238[7] Justus Liebigs Annalen der Chemie, 1934, vol. 510, p. 149
[8] Journal of Organometallic Chemistry, 1983, vol. 255, # 3, p. 295 - 298
[9] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 8, p. 162

2
[ 1074-82-4 ]
[ 2439-85-2 ]

Reference： [1] Journal of Organic Chemistry, 1986, vol. 51, # 25, p. 4959 - 4963
[2] Synthesis, 1983, # 3, p. 207 - 208

3
[ 86451-26-5 ]
[ 2439-85-2 ]

Reference： [1] Synthesis, 1983, # 3, p. 207 - 208

4
[ 124782-44-1 ]
[ 2439-85-2 ]
[ 50518-68-8 ]

Reference： [1] Polyhedron, [2] Polyhedron, 1989, vol. 8, p. 581 - 584

5
[ 67-66-3 ]
[ 7726-95-6 ]
[ 33081-78-6 ]
[ 2439-85-2 ]

Reference： [1] Chemische Berichte, 1900, vol. 33, p. 23
[2] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 5, p. 149

6
[ 7732-18-5 ]
[ 7726-95-6 ]
[ 33081-78-6 ]
[ 2439-85-2 ]

Reference： [1] Chemische Berichte, 1900, vol. 33, p. 23
[2] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 5, p. 149

7
[ 2439-85-2 ]
[ 74-85-1 ]
[ 574-98-1 ]

Reference： [1] Organic Letters, 2013, vol. 15, # 22, p. 5702 - 5705

8
[ 2439-85-2 ]
[ 13831-31-7 ]
[ 5493-24-3 ]

Yield	Reaction Conditions	Operation in experiment
90.8%	With glycolic Acid; N-(tert-butoxy)-1H-pyrrole-2-carboxamide; toluene-4-sulfonic acid In 1,4-dioxane; acetonitrile at 80℃; for 10 h;	At room temperature,100 mmol of the compound of formula (I)100 mmol of the compound of formula (II)16 mmol of catalyst (mixture of 8 mmol of ruthenium tetracarbonyl diboride and 8 mmol of triphenylphosphine copper (Cu (PPh3) Br)140 mmol of acetoxyacetyl chloride,30 mmol of acidic compound p-toluenesulfonic acid and 6 mmol of additive L were added to an appropriate organic solvent (volume ratio 2: 1Of a mixture of acetonitrile and 1,4-dioxane)Then heated to 80 ° C,And the reaction was stirred at that temperature for 10 hours;After the reaction,The reaction system was filtered,And with the alkali to adjust the pH value of the filtrate is neutral,Then vacuum distillation,The residue was passed through a silica gel column,In an equal volume of a mixture of chloroform and ethyl acetate,And again under reduced pressure distillation,To give a compound of the above formula (III) having a melting point of 109 to 110 ° C (wherein Ac is acetoxy, the same applies hereinafter) in a yield of 90.8percent.

Reference： [1] Patent: CN106432050, 2017, A, . Location in patent: Paragraph 0030; 0031; 0032; 0033; 0034; 0040; 0041; 0042-44

9
[ 79-14-1 ]
[ 2439-85-2 ]
[ 13831-31-7 ]
[ 5493-24-3 ]

Yield	Reaction Conditions	Operation in experiment
80.6%	With di(rhodium)tetracarbonyl dichloride; triphenylphosphine copper; toluene-4-sulfonic acid In 1,4-dioxane; acetonitrile at 100℃; for 8 h;	At room temperature, 100 mmol of the compound of formula (I)150 mmol of the compound of formula (II)14 mmol of a catalyst (a mixture of 7 mmol of ruthenium tetracarbonyl diboride and 7 mmol of triphenylphosphine copper (Cu (PPh3) Br)160 mmol of acetoxyacetyl chloride and 25 mmol of acidic compound p-toluenesulfonic acid were added to an appropriate organic solvent (a mixture of acetonitrile and 1,4-dioxane in a volume ratio of 2: 1) and then heated to 100 ° C The reaction was stirred at this temperature for 8 hours;After completion of the reaction, the reaction system was filtered and the pH of the filtrate was adjusted to pH with a base, and then distilled under reduced pressure The silica gel column was eluted with an equal volume of a mixture of chloroform and ethyl acetate and distilled again under reduced pressure to give The compound of the above formula (III) having a melting point of 109 to 110 ° C has a yield of 80.6percent.

Reference： [1] Patent: CN106432049, 2017, A, . Location in patent: Paragraph 0048; 0049; 0050; 0051; 0052

10
[ 2439-85-2 ]
[ 2550-40-5 ]
[ 17796-82-6 ]

Yield	Reaction Conditions	Operation in experiment
52%	at 100℃; for 0.166667 h; Microwave irradiation	Example 1: Synthesis of 2-(Cyclohexylthio)isoindoline-l,3-dione.; The following compound was used as an intermediate product in the synthesis of sulfenyl guanidine prodrugs of metformin.Dicyclohexyl disulphide (0.51 g, 2.21 mmol) and iV-bromophthalimide (0.50 g, 2.21 mmol) in anhydrous ACN (20 ml) were irradiated at 100 ⁰C (1 bar) in a microwave reactor for 10 min. The solvent was evaporated under reduced pressure and the residue was purified by flash chromatography eluting with hexane/ethyl acetate (2:1) solution to obtain the compound 1 as a light yellow solid (0.29 g, 52percent).¹H NMR (CDCl₃): δ 7.95-7.91 (2H, dd, ³J_HH = 5.46 Hz, ⁴J_HH = 3.07 Hz), 7.81-7.76 (2H, dd, ³JHH = 5.46 Hz, ⁴J_HH = 3.07 Hz), 3.22-3.15 (IH, tt, ³J_HH = 3.63, 10.88 Hz), 1.95-1.88 (2H, m), 1.84-1.75 (2H, m), 1.65-1.57 (IH, m), 1.43-1.33 (2H, m), 1.32-1.18 (3H, m).

Reference： [1] Journal of Medicinal Chemistry, 2009, vol. 52, # 14, p. 4142 - 4148
[2] Patent: WO2010/100337, 2010, A1, . Location in patent: Page/Page column 6-7

11
[ 2439-85-2 ]
[ 110-83-8 ]
[ 5401-62-7 ]
[ 10412-65-4 ]
[ 1521-51-3 ]

Reference： [1] Justus Liebigs Annalen der Chemie, 1942, vol. 551, p. 115

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P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
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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. 2439-85-2 ] {[proInfo.proName]}

Quality Control of [ 2439-85-2 ]

Related Doc. of [ 2439-85-2 ]

Product Details of [ 2439-85-2 ]

Calculated chemistry of [ 2439-85-2 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 2439-85-2 ]

Application In Synthesis of [ 2439-85-2 ]

[ 2439-85-2 ] Synthesis Path-Upstream 1~11

[ 2439-85-2 ] Synthesis Path-Downstream 1~88

Precautionary Statements-General

Prevention

Response

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Physical hazards

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