[ CAS No. 25045-82-3 ] {[proInfo.proName]}

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2D 3D

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Quality Control of [ 25045-82-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 25045-82-3 ]

SDS Specification

Alternatived Products of [ 25045-82-3 ]

Product Details of [ 25045-82-3 ]

CAS No. :	25045-82-3	MDL No. :	MFCD05863333
Formula :	C₇H₅N₃O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RXZZQEFTZIHXRI-UHFFFAOYSA-N
M.W :	163.13	Pubchem ID :	595954
Synonyms :

Calculated chemistry of [ 25045-82-3 ] Expand+

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.01
TPSA :	63.12 ?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) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.09
Log Po/w (XLOGP3) :	1.59
Log Po/w (WLOGP) :	1.24
Log Po/w (MLOGP) :	0.44
Log Po/w (SILICOS-IT) :	-1.24
Consensus Log Po/w :	0.62

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.34
Solubility :	0.742 mg/ml ; 0.00455 mol/l
Class :	Soluble
Log S (Ali) :	-2.53
Solubility :	0.485 mg/ml ; 0.00297 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.46
Solubility :	5.7 mg/ml ; 0.0349 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

Safety of [ 25045-82-3 ]

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

Application In Synthesis of [ 25045-82-3 ]

* 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 [ 25045-82-3 ]
Downstream synthetic route of [ 25045-82-3 ]

[ 25045-82-3 ] Synthesis Path-Upstream 1~2

1
[ 4214-76-0 ]
[ 2032-35-1 ]
[ 25045-82-3 ]

Yield	Reaction Conditions	Operation in experiment
77.6%	Stage #1: With hydrogenchloride In ethanol at 20℃; Reflux Stage #2: at 20℃;	In a 250 mL single-necked flask, bromoacetaldehyde diethyl acetal (42.5 g, 215.7 mmol) was dissolved in 1 mol / L HCL(120 mL) and ethanol (20 mL), stirred at room temperature for 30 min, heated to reflux, stirred until the solution was clear, cooled to room temperature,Add NaHCO3 adjusted to near neutral,2-Amino-5-nitropyridine (15.0 g, 107.8 mmol) was added and reacted at room temperatureovernight. The reaction was completed, extracted with ethyl acetate (100mL × 3), the organic phase was collected and the solvent was evaporated to dryness under reduced pressure. The residue was passed through a silica gel column (PE:EA = 2: 1) to give 13.7 g of 6-nitroimidazo [1,2-a] pyridine yellow-brown crystals in a yield of 77.6percent.

Reference： [1] Patent: CN107129496, 2017, A, . Location in patent: Paragraph 0026-0028; 0014-0016; 0020-0022

2
[ 4214-76-0 ]
[ 623-46-1 ]
[ 25045-82-3 ]

Reference： [1] Yakugaku Zasshi, 1949, vol. 69, p. 496[2] Chem.Abstr., 1950, p. 4474

[ 25045-82-3 ] Synthesis Path-Downstream 1~11

1
[ 25045-82-3 ]
[ 235106-53-3 ]

Yield	Reaction Conditions	Operation in experiment
100%	With palladium 10% on activated carbon; hydrogen; In ethanol; at 20℃;	A solution of 600 mg (3.68 mmol) of <strong>[25045-82-3]6-nitroimidazo[1,2-a]pyridine</strong> in 30 ml of ethanol was hydrogenated in the presence of 60 mg of palladium (10% on activated carbon) at RT and standard pressure overnight. The reaction mixture was then filtered through Celite and the residue was washed with ethanol. The combined filtrates were concentrated under reduced pressure and dried. The crude product was used without further purification in the next stage. Yield: 512 mg (quant.). (0508) LC/MS [Method 5]: Rt=0.89 min; MS (ESIpos): m/z=134 (M+H)+, (0509) 1H-NMR (400 MHz, DMSO-d6): delta [ppm]=7.72-7.62 (m, 2H), 7.33 (d, 1H), 7.30 (d, 1H), 6.80 (dd, 1H), 4.83 (s, 2H)
74%	With hydrogen;palladium on activated charcoal; In ethanol; at 20℃;Inert atmosphere;	To a solution of 6-nitro-imidazo[l,2-a]pyridine (500 mg, 3 mmol) in EtOH (20 ml) was added Pd/C (30 mg, 0.3 mmol). The flask was evacuated and filled with N2 three times then evacuated and filled with H2 three times before stirring overnight at RT under H2. The mixture was filtered through celite under N2, concentrated under reduced pressure and run through a short silica column. The eluant was concentrated under vacuum to give the desired product as a dark green solid (295 mg, 74 %). 1H NMR (400 MHz, DMSO-(Z6) delta ppm 4.87 (br. s, 2 H), 6.78 - 6.83 (m, 1 H), 7.27 - 7.36 (m, 2 H), 7.67 (dd, 1 H), 7.69 (s, 1 H); m/z (ES+APCI)+ : 134 [M+H]+.
	With palladium 10% on activated carbon; hydrogen; In ethanol; at 20℃; under 760.051 Torr;	A solution of 600 mg (3.68 mmol) of 6-nitroimi- dazo[1 ,2-a]pyridine in 30 ml of ethanol was hydrogenated in the presence of 60 mg of palladium (10% on activated carbon) at RT and standard pressure overnight. The reaction mixture was then filtered through Celite and the residue was washed with ethanol. The combined filtrates were concentrated under reduced pressure and dried. The crude product was used without further purification in the next step. Yield:512 mg (quant.)10513] LC/MS [Method 5]: R=0.89 mm; MS (ESIpos):mlz=134 (M+H), 10514] ?H-NMR (400 MHz, DMSO-d5): oe [ppm]=7.72-7.62 (m, 2H), 7.33 (d, 1H), 7.30 (d, 1H), 6.80 (dd, 1H), 4.83 (s, 2H).

Reference： [1]Patent: US2017/275282,2017,A1 .Location in patent: Paragraph 0507-0509
[2]Patent: WO2009/122180,2009,A1 .Location in patent: Page/Page column 105
[3]Yakugaku Zasshi/Journal of the Pharmaceutical Society of Japan,1949,vol. 69,p. 496
Chem.Abstr.,1950,p. 4474
[4]Patent: US2016/272637,2016,A1 .Location in patent: Paragraph 0511; 0512; 0513; 0514

2
[ 25045-82-3 ]
3-((6-(1-methyl-1H-pyrazol-4-yl)-1H-pyrazolo[4,3-b]pyridin-1-yl)sulfonyl)imidazo[1,2-a]pyridin-6-amine [ No CAS ]