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[ CAS No. 20780-72-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}

2D 3D

Chemical Structure| 20780-72-7

Chemical Structure| 20780-72-7

Structure of 20780-72-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 20780-72-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 20780-72-7 ]

SDS Specification

Alternatived Products of [ 20780-72-7 ]

Product Citations

Product Details of [ 20780-72-7 ]

CAS No. :	20780-72-7	MDL No. :	MFCD03618555
Formula :	C₈H₄BrNO₂	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ITRAKBJPMLKWIW-UHFFFAOYSA-N
M.W :	226.03	Pubchem ID :	4500012
Synonyms :

Calculated chemistry of [ 20780-72-7 ] Expand+

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 :	1.0
Molar Refractivity :	49.86
TPSA :	46.17 ?2

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) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.98
Log Po/w (XLOGP3) :	1.41
Log Po/w (WLOGP) :	1.01
Log Po/w (MLOGP) :	0.91
Log Po/w (SILICOS-IT) :	2.19
Consensus Log Po/w :	1.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.5
Solubility :	0.715 mg/ml ; 0.00316 mol/l
Class :	Soluble
Log S (Ali) :	-1.98
Solubility :	2.35 mg/ml ; 0.0104 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.64
Solubility :	0.0521 mg/ml ; 0.000231 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

Safety of [ 20780-72-7 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 20780-72-7 ]

* 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.

Downstream synthetic route of [ 20780-72-7 ]

[ 20780-72-7 ] Synthesis Path-Downstream 1~2

1
[ 20780-72-7 ]
[ 99365-48-7 ]

Yield	Reaction Conditions	Operation in experiment
93%	With titanium tetrachloride; zinc; In tetrahydrofuran; at 20℃; for 0.0833333h;Inert atmosphere;	General procedure: TiCl4 (0.7 mL, 6 mmol)was added to a stirred suspension of Zn powder (0.78 g, 12 mmol) in freshlydistilled anhydrous THF (15 mL) at room temperature (rt) under a dry N2atmosphere. After completion of the addition, the mixture was refluxed for 2 h.The suspension of the low-valent titanium reagent thus-formed was cooled tort. A solution of isatin or its derivatives 1 or 3 (2 mmol) in THF (10 mL) wasadded dropwise. The mixture was stirred at room temperature for about 5 minunder N2. After this period, the thin layer chromatography (TLC) analysis of themixture showed the reaction completed. The reaction mixture was quenchedwith 3% HCl (15 mL) and extracted with CHCl3 (3 50 mL). The combinedextracts were washed with water (3 50 mL) and dried over anhydrousNa2SO4. After evaporation of the solvent under reduced pressure, the crudeproduct was purified by column chromatography (petroleum ether/ethylacetate = 5:1) to give the pure products 2 or 4.
56.0%	With titanium tetrachloride; zinc; In tetrahydrofuran; at 20℃;Inert atmosphere;	A mixture ofZn power (8.64g, 132.13mmol) and TiCl4 (12.60g, 66.42mmol) in THF (100mL) was stirred at 80 C for 2 hours, then it was cooled to RT, a solution of 4-bromoindoline-2, 3-dione (5.01g, 22.16mmol) in THF (100mL) was added dropwise under N2. After completion of the reaction, Hydrochloric acid solution (100mL, 3M) was added, the mixture was extracted with DCM (50mL3), the organic phase was washed with brine (50mL2), dried over anhydrous Na2SO4, filtered and the solvent was removed under reduced pressure, the residue was purified by column chromatography to afford the compound 9a (2.63g, 56.0%). MS: 212 (M+H) +.
56%	With titanium tetrachloride; zinc; In tetrahydrofuran; at 20 - 80℃;Inert atmosphere;	Zinc powder (8.64 g, 132.13 mmol), titanium tetrachloride (12.60 g, 66.42 mmol) was added to THF (100 mL) and stirred at 80 C for 2 h, was added dropwise to the cooled 4-bromoisatin (5.01 g, 22.16 mmol) at room temperature under nitrogen protection THF (100 mL) was added.After the reaction was completed, hydrochloric acid (100 mL, 3M) was added, and the mixture was extracted with DCM (50 mL×3).The combined organic phases were washed with brine (50 mL × 2), dried over anhydrous sodium sulfate, filtered, and concentrated under reduced pressure. The residue was purified by column chromatography to give compound 9a (2.63 g, 56.0%)

Reference： [1]Tetrahedron Letters,2014,vol. 55,p. 2238 - 2242
[2]Patent: WO2017/211303,2017,A1 .Location in patent: Page/Page column 42
[3]Patent: TW2019/25186,2019,A .Location in patent: Paragraph 0140; 0141

2
[ 20780-72-7 ]
[ 1131-18-6 ]
[ 50607-30-2 ]
4-bromo-3'-methyl-1'-phenyl-6',7',8',9'-tetrahydrospiro[indoline-3,4'-pyrazolo[3,4-b][1,6]naphthyridine]-2,5'(1'H)-dione [ No CAS ]

Reference： [1]Journal of Heterocyclic Chemistry,2016,vol. 53,p. 1578 - 1583

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Technical Information

? Acyl Group Substitution ? Alkyl Halide Occurrence ? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Bucherer-Bergs Reaction ? Chan-Lam Coupling Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Fischer Indole Synthesis ? General Reactivity ? Grignard Reaction ? Henry Nitroaldol Reaction ? Hiyama Cross-Coupling Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Peterson Olefination ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Amines ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Dihalides ? Reformatsky Reaction ? Robinson Annulation ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Specialized Acylation Reagents-Ketenes ? Stille Coupling ? Stobbe Condensation ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Tebbe Olefination ? Ugi Reaction ? Wittig Reaction ? Wolff-Kishner Reduction

Historical Records

Related Functional Groups of
[ 20780-72-7 ]

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P230	Keep wetted
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P233	Keep container tightly closed.
P234	Keep only in original container.
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P322
P330	Rinse mouth.
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P342	If experiencing respiratory symptoms:
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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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P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
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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.
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P370 + P378	In case of fire:
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P401
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H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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