[ CAS No. 163220-69-7 ] {[proInfo.proName]}

Name: 163220-69-7|2,2,2-Trichloro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone|95%
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Quality Control of [ 163220-69-7 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 163220-69-7 ]

Product Details of [ 163220-69-7 ]

CAS No. :	163220-69-7	MDL No. :	MFCD18642801
Formula :	C₉H₅Cl₃N₂O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PUVWKOWEOBZQCT-UHFFFAOYSA-N
M.W :	263.51	Pubchem ID :	57171336
Synonyms :

Calculated chemistry of [ 163220-69-7 ]

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.71
TPSA :	45.75 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.73
Log Po/w (XLOGP3) :	2.85
Log Po/w (WLOGP) :	3.12
Log Po/w (MLOGP) :	1.55
Log Po/w (SILICOS-IT) :	3.5
Consensus Log Po/w :	2.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.58
Solubility :	0.0691 mg/ml ; 0.000262 mol/l
Class :	Soluble
Log S (Ali) :	-3.47
Solubility :	0.0894 mg/ml ; 0.000339 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.76
Solubility :	0.00459 mg/ml ; 0.0000174 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.64

Safety of [ 163220-69-7 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 163220-69-7 ]

* 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 [ 163220-69-7 ]
Downstream synthetic route of [ 163220-69-7 ]

[ 163220-69-7 ] Synthesis Path-Upstream 1~3

1
[ 163220-69-7 ]
[ 156270-06-3 ]

Reference： [1] Patent: WO2008/5457, 2008, A2, . Location in patent: Page/Page column 73

2
[ 67-56-1 ]
[ 163220-69-7 ]
[ 808137-94-2 ]

Yield	Reaction Conditions	Operation in experiment
85%	at 20℃; for 2 h;	Example 24 (50) Example 24 Step A: LH-PYRROLO [2, 3-B] PYRIDINE-3-CARBOXYLIC acid methyl ester [0228] 2,2, 2-TRICHLORO-L- (LH-PYRROLO [2, 3-B] PYRIDIN-3-YL)-ETHAN one was prepared using the procedures described in Method G. To a solution of this trichloro ketone (350 mg, 1.33 mmol) in MeOH (10 mL) was added triethylamine (2 mL) at RT. The resulting solution was stirred at RT for 2 h. The solvent was evaporated under vacuum, the residue was washed with water, and the crude product was dried on the pump for direct use. (200 mg, 1.13 mmol, 85percent). MS (ES+): m/e= 177.1 (M+H); LC: 2.2 min.

Reference： [1] Patent: WO2005/28475, 2005, A2, . Location in patent: Page/Page column 131-132
[2] Patent: WO2008/5457, 2008, A2, . Location in patent: Page/Page column 93

3
[ 163220-69-7 ]
[ 808137-94-2 ]

Reference： [1] Patent: WO2008/5457, 2008, A2,

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Yield	Reaction Conditions	Operation in experiment
91%	Stage #1: 7-Azaindole With aluminum (III) chloride In dichloromethane at 0℃; for 0.25h; Stage #2: trifluoroacetyl chloride In dichloromethane at 20℃; for 4h;	4.1.3.51 2,2,2-Trichloro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone 67 To a solution of 7-azaindole (500 mg, 4.2 mmol) in anhydrous dichloromethane (20 mL) at 0 °C was added aluminium chloride (2.8 g, 21.2 mmol) portionwise and the mixture was stirred for 15 min before trichloroacetyl chloride (710 μL, 6.4 mmol) was added slowly. The mixture was warmed to room temperature and stirred for 4 h then quenched with ice-cold water (80 mL) and extracted with ethyl acetate (3 × 40 mL). The combined organic extracts were washed with aqueous hydrochloric acid (1 M, 3 × 50 mL), dried over anhydrous magnesium sulfate and concentrated under reduced pressure to obtain the title compound 67 (1.0 g, 91%) as a white solid, mp: 220 °C (decomposition); Rf: 0.24 (1:1 ethyl acetate, hexane); IR (vmax (neat)): 3139, 3011, 2833, 1661, 1411, 1292, 841, 742 cm-1; 1H NMR (300 MHz, DMSO-d6): δ 7.37 (1H, dd, J = 7.9, 4.7 Hz), 8.42 (1H, dd, J = 4.8, 1.7 Hz), 8.51 (1H, dd, J = 8.0, 1.7 Hz), 8.67 (1H, s), 13.19 (1H, bs) ppm; 13C NMR (75 MHz, DMSO-d6): δ 79.2, 103.8, 119.1, 119.5, 129.9, 137.0, 145.1, 148.4, 176.6 ppm; LRMS (+ESI) m/z: 263.0/265.0 ([M+H]+ 100%).
77%	With aluminum (III) chloride In dichloromethane at 20℃; for 2.5 - 6h;	23.1; 49.3 7-azaindole (5.0 grams, 42.3 mmol) was dissolved in 100 ml anhydrous DCM. To this was added aluminum chloride (19.7 grams, 148 mmol) potionwise while stirring under nitrogen. Then a solution of trichloroacetyl chloride (4.75 ml, 42.3 mmol) in 25 ml dry DCM was added slowly. The mixture was stirred at room temperature for six hours. The mixture was then chilled in an ice-water bath and 60 ml water was added very slowly to produce large amount of white precipitate. This was filtered, the precipitate was re-suspended in DCM and washed with copious 2% HCl. This was filtered again and dried to give Compound 23.1 (8.63 g, 77%) as a white solid, which was used without further purification.- 1H NMR (400 MHz, DMSO-d6) ppm 7.36 (dd, J=7.83, 4.40 Hz, 1 H) 8.41 (dd, J=4.89, 1.47 Hz, 1 H) 8.50 (dd, J=8.31, 1.96 Hz, 1 H) 8.68 (m, 1 H) 13.16 (m, 1 H).; To a 100 ml round bottom flask was added 7-azaindole (15g, 127 mmol) in 50 ml OfCH2Cl2. To this, AlCl3 (35g, 2 eq.) was added and stirred at RT for 30 minutes followed by addition of trichloro-acetyl chloride (23.45 g, 128 mmol) slowly at RT. After 2h, the reaction was quenched with water. The solid was filtered and washed with water three times. ES (+) MS m/e = 264 (M+l).
	With aluminum (III) chloride In dichloromethane at 40℃;

Yield	Reaction Conditions	Operation in experiment
100%	With sodium hydroxide; In water; at 20℃; for 6h;	A suspension of 67 (3.0 g, 11.4 mmol) in aqueous sodium hydroxide (3 M, 65 mL, 200 mmol) was stirred at room temperature for 6 h. The solution was acidified with aqueous hydrochloric acid (6 M) and the precipitate obtained by filtration. The solid was dried in vacuo to obtain the title compound 68 (1.8 g, 100%) as an off-white powder, the spectroscopic data of which corresponded to previously described [39].
		Compound 23.1 (2.5 g, 9.51 mmol) was dissolved in 25 ml 20% aqueous KOH solution while stirring. After two hours, the solution was adjusted to pH 2 with concentrated HCl. A white precipitate formed at this stage. The solid was separated by centrifugation, washed with copious water and dried to give Compound 26.1 (1.63 g) as a white solid. ES (+) MS m/e = 163 (M+l).

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Yield	Reaction Conditions	Operation in experiment
85%	With triethylamine at 20℃; for 2h;	24.A Example 24 (50) Example 24 Step A: LH-PYRROLO [2, 3-B] PYRIDINE-3-CARBOXYLIC acid methyl ester [0228] 2,2, 2-TRICHLORO-L- (LH-PYRROLO [2, 3-B] PYRIDIN-3-YL)-ETHAN one was prepared using the procedures described in Method G. To a solution of this trichloro ketone (350 mg, 1.33 mmol) in MeOH (10 mL) was added triethylamine (2 mL) at RT. The resulting solution was stirred at RT for 2 h. The solvent was evaporated under vacuum, the residue was washed with water, and the crude product was dried on the pump for direct use. (200 mg, 1.13 mmol, 85%). MS (ES+): m/e= 177.1 (M+H); LC: 2.2 min.
	With potassium hydroxide In water for 3.5h;	49.4 To the 250 ml round bottom flask containing Compound 49.3 was added MeOH (100 ml) and the reaction was stirred to dissolve the solid. After 30 minutes, KOH (20% solution, 1.1 equivalent) was added and the reaction was stirred for 3 h. The reaction was quenched with HCl (1.1 eq.) and ethyl acetate was used to do the workup. Removal of ethyl acetate provided a solid. ES (+) MS m/e = 177 (M+l).

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: hydrazine / methanol / 60 °C 2: N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 60 °C 3: N-ethyl-N,N-diisopropylamine; (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate / N,N-dimethyl-formamide / 20 °C
	Multi-step reaction with 3 steps 1: hydrazine / methanol / 60 °C 2: N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 60 °C 3: N-ethyl-N,N-diisopropylamine; (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate / N,N-dimethyl-formamide / 20 °C

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1.1: potassium hydroxide / water / 3.5 h 2.1: sodium hydride / tetrahydrofuran / 0.83 h / 60 °C / Molecular sieve 2.2: 22 h / 20 °C / Heating / reflux 3.1: hydrogenchloride / methanol; dichloromethane / 3 h / 20 °C 4.1: N-ethyl-N,N-diisopropylamine; HATU / N,N-dimethyl-formamide / 2 h / 20 °C
	Multi-step reaction with 4 steps 1: potassium hydroxide / water / 3.5 h 2: potassium <i>tert</i>-butylate / 1,4-dioxane; iso-butanol / 16 h / 110 °C / Heating / reflux 3: hydrogenchloride / methanol; dichloromethane / 3 h / 20 °C 4: N-ethyl-N,N-diisopropylamine; HATU / N,N-dimethyl-formamide / 2 h / 20 °C
	Multi-step reaction with 5 steps 1.1: potassium hydroxide / water / 2 h 1.2: pH 2 2.1: methanol; hexane; toluene / 1 h / 0 - 20 °C 3.1: sodium hydride / tetrahydrofuran / 0.83 h / 60 °C / Molecular sieve 3.2: 22 h / 20 °C / Heating / reflux 4.1: hydrogenchloride / methanol; dichloromethane / 3 h / 20 °C 5.1: N-ethyl-N,N-diisopropylamine; HATU / N,N-dimethyl-formamide / 2 h / 20 °C

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: potassium hydroxide / water / 3.5 h 2.1: sodium hydride / tetrahydrofuran / 0.83 h / 60 °C / Molecular sieve 2.2: 22 h / 20 °C / Heating / reflux 3.1: hydrogenchloride / methanol; dichloromethane / 3 h / 20 °C
	Multi-step reaction with 3 steps 1: potassium hydroxide / water / 3.5 h 2: potassium <i>tert</i>-butylate / 1,4-dioxane; iso-butanol / 16 h / 110 °C / Heating / reflux 3: hydrogenchloride / methanol; dichloromethane / 3 h / 20 °C
	Multi-step reaction with 4 steps 1.1: potassium hydroxide / water / 2 h 1.2: pH 2 2.1: methanol; hexane; toluene / 1 h / 0 - 20 °C 3.1: sodium hydride / tetrahydrofuran / 0.83 h / 60 °C / Molecular sieve 3.2: 22 h / 20 °C / Heating / reflux 4.1: hydrogenchloride / methanol; dichloromethane / 3 h / 20 °C

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: potassium hydroxide / water / 3.5 h 2.1: sodium hydride / tetrahydrofuran / 0.83 h / 60 °C / Molecular sieve 2.2: 22 h / 20 °C / Heating / reflux
	Multi-step reaction with 2 steps 1: potassium hydroxide / water / 3.5 h 2: potassium <i>tert</i>-butylate / 1,4-dioxane; iso-butanol / 16 h / 110 °C / Heating / reflux
	Multi-step reaction with 3 steps 1.1: potassium hydroxide / water / 2 h 1.2: pH 2 2.1: methanol; hexane; toluene / 1 h / 0 - 20 °C 3.1: sodium hydride / tetrahydrofuran / 0.83 h / 60 °C / Molecular sieve 3.2: 22 h / 20 °C / Heating / reflux

[ CAS No. 163220-69-7 ] {[proInfo.proName]}

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