[ CAS No. 858661-74-2 ]

Name: 858661-74-2|6-Nitro-1H-indazole-3-carbonitrile|97%
Brand: Ambeed
SKU: A227315
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Quality Control of [ 858661-74-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 858661-74-2 ]

SDS Specification

Alternatived Products of [ 858661-74-2 ]

Product Details of [ 858661-74-2 ]

CAS No. :	858661-74-2	MDL No. :	MFCD22049596
Formula :	C₈H₄N₄O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KWKRGSHECGSWLO-UHFFFAOYSA-N
M.W :	188.14 g/mol	Pubchem ID :	66932591
Synonyms :

Calculated chemistry of [ 858661-74-2 ]

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.63
TPSA :	98.29 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.4
Log Po/w (XLOGP3) :	1.43
Log Po/w (WLOGP) :	1.34
Log Po/w (MLOGP) :	-0.53
Log Po/w (SILICOS-IT) :	-0.22
Consensus Log Po/w :	0.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.32
Solubility :	0.907 mg/ml ; 0.00482 mol/l
Class :	Soluble
Log S (Ali) :	-3.1
Solubility :	0.15 mg/ml ; 0.000796 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.38
Solubility :	0.784 mg/ml ; 0.00417 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

Safety of [ 858661-74-2 ]

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 [ 858661-74-2 ]

* 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 [ 858661-74-2 ]
Downstream synthetic route of [ 858661-74-2 ]

[ 858661-74-2 ] Synthesis Path-Upstream 1~4

1
[ 70315-70-7 ]
[ 858661-74-2 ]
[ 7597-18-4 ]

Reference： [1] Patent: WO2005/63767, 2005, A2, . Location in patent: Page/Page column 37
[2] Patent: WO2005/92890, 2005, A2, . Location in patent: Page/Page column 79-80

2
[ 70315-70-7 ]
[ 544-92-3 ]
[ 858661-74-2 ]
[ 7597-18-4 ]

Reference： [1] Patent: WO2005/111038, 2005, A2, . Location in patent: Page/Page column 69-70
[2] Patent: US2005/250808, 2005, A1, . Location in patent: Page/Page column 38

3
[ 858661-74-2 ]
[ 7597-18-4 ]
[ 857801-97-9 ]

Reference： [1] Patent: WO2005/63767, 2005, A2, . Location in patent: Page/Page column 37
[2] Patent: WO2005/111038, 2005, A2, . Location in patent: Page/Page column 69-70
[3] Patent: WO2005/92890, 2005, A2, . Location in patent: Page/Page column 79-80

4
[ 858661-74-2 ]
[ 857801-97-9 ]

Reference： [1] Patent: US2005/250808, 2005, A1, . Location in patent: Page/Page column 38

[ 858661-74-2 ] Synthesis Path-Downstream 1~4

1
[ 858661-74-2 ]
[ 7597-18-4 ]
[ 857801-97-9 ]

Yield	Reaction Conditions	Operation in experiment
		5 mL microwave reaction vessel was charged with 3-iodo-6-nitroindazole (1 mmol), copper (1) cyanide (2 mmol) and N, N-dimethylfonnamide (3 mL). The vessel was sealed and subjected to microwave irradiation at 185 C for 600 sec. The reaction mixture was partitioned between ethyl acetate (100 mL) and water (100 mL) and the mixture was filtered through Celite. The organic layer was collected, washed with brine, dried (magnesium sulfate), and concentrated to give 122 mg of a 10/1 mixture of 3-cyano-6- nitroindazole and 6-nitroindazole as a yellow solid. The 10/1 mixture of 3-cyano-6- nitroindazole and 6-nitroindazole was dissolved in 10 N sodium hydroxide and the bright orange solution was heated at 100 C for 1 h. The mixture was allowed to cool to room temperature and carefully acidified (pH = 1) with 3 N hydrochloric acid. The solid was isolated and triturated with EtOAc to provide 51mg of 6-nitroindazole-3-carboxylic acid as a brown solid. The acid was coupled with the bicyclobase according to procedure A.
		A 5 mL microwave reaction vessel was charged with 3-iodo-6-nitroindazole (1 mmol), copper (I) cyanide (2 mmol) and N, N-dimethylformamide (3 mL). The vessel was sealed and subjected to microwave irradiation at 185 C for 600 sec. The reaction mixture was partitioned between ethyl acetate (100 mL) and water (100 mL) and the mixture was filtered through Celite. The organic layer was collected, washed with brine, dried (magnesium sulfate), and concentrated to give 122 mg of a 10/1 mixture of 3- cyano-6-nitroindazole and 6-nitroindazole as a yellow solid. The 10/1 mixture of 3- cyano-6-nitroindazole and 6-nitroindazole was dissolved in 10 N sodium hydroxide and the bright orange solution was heated at 100 C for 1 h. The mixture was allowed to cool to room temperature and carefully acidified (pH = 1) with 3 N hydrochloric acid. The solid was isolated and triturated with EtOAc to provide 51mg of 6-nitroindazole-3- carboxylic acid as a brown solid. The acid was coupled with 1,4- diazabicyclo [3.2.2]nonane according to procedure A.
		A 5 mL microwave reaction vessel was charged with 3-iodo-6-nitroindazole (1 mmol), copper (I) cyanide (2 mmol) and N, N-dimethylformamide (3 mL). The vessel was sealed and subjected to microwave irradiation at 185 C for 600 sec. The reaction mixture was partitioned between ethyl acetate (100 mL) and water (100 mL) and the mixture was filtered through Celite. The organic layer was collected, washed with brine, dried (magnesium sulfate), and concentrated to give 122 mg of a 10 to 1 mixture of 3-cyano-6- nitroindazole and 6-nitroindazole as a yellow solid. The 10 to 1 mixture of 3-cyano-6- nitroindazole and 6-nitroindazole was dissolved in 10 N sodium hydroxide and the bright orange solution was heated at 100 C for 1 h. The mixture was allowed to cool to room temperature and carefully acidified to pH 1 with 3 N hydrochloric acid. The solid was isolated and triturated with EtOAc, thus providing 51 mg of 6-nitroindazole-3-carboxylic acid as a brown solid. 3-Iodo-6-nitroindazole was prepared from 6-nitroindazole using the method of Collot, V.; et. al. Tetrahedron 1999, 55, 6917.

Reference： [1]Patent: WO2005/63767,2005,A2 .Location in patent: Page/Page column 37
[2]Patent: WO2005/111038,2005,A2 .Location in patent: Page/Page column 69-70
[3]Patent: WO2005/92890,2005,A2 .Location in patent: Page/Page column 79-80

2
[ 70315-70-7 ]
[ 858661-74-2 ]
[ 7597-18-4 ]

Yield	Reaction Conditions	Operation in experiment
	With copper(I) cyanide; In DMF (N,N-dimethyl-formamide); at 185℃; for 0.166667h;Irradiation;	5 mL microwave reaction vessel was charged with 3-iodo-6-nitroindazole (1 mmol), copper (1) cyanide (2 mmol) and N, N-dimethylfonnamide (3 mL). The vessel was sealed and subjected to microwave irradiation at 185 C for 600 sec. The reaction mixture was partitioned between ethyl acetate (100 mL) and water (100 mL) and the mixture was filtered through Celite. The organic layer was collected, washed with brine, dried (magnesium sulfate), and concentrated to give 122 mg of a 10/1 mixture of 3-cyano-6- nitroindazole and 6-nitroindazole as a yellow solid. The 10/1 mixture of 3-cyano-6- nitroindazole and 6-nitroindazole was dissolved in 10 N sodium hydroxide and the bright orange solution was heated at 100 C for 1 h. The mixture was allowed to cool to room temperature and carefully acidified (pH = 1) with 3 N hydrochloric acid. The solid was isolated and triturated with EtOAc to provide 51mg of 6-nitroindazole-3-carboxylic acid as a brown solid. The acid was coupled with the bicyclobase according to procedure A.
	With copper(I) cyanide; In DMF (N,N-dimethyl-formamide); at 185℃; for 0.166667h;Microwave irradiation;	A 5 mL microwave reaction vessel was charged with 3-iodo-6-nitroindazole (1 mmol), copper (I) cyanide (2 mmol) and N, N-dimethylformamide (3 mL). The vessel was sealed and subjected to microwave irradiation at 185 C for 600 sec. The reaction mixture was partitioned between ethyl acetate (100 mL) and water (100 mL) and the mixture was filtered through Celite. The organic layer was collected, washed with brine, dried (magnesium sulfate), and concentrated to give 122 mg of a 10 to 1 mixture of 3-cyano-6- nitroindazole and 6-nitroindazole as a yellow solid. The 10 to 1 mixture of 3-cyano-6- nitroindazole and 6-nitroindazole was dissolved in 10 N sodium hydroxide and the bright orange solution was heated at 100 C for 1 h. The mixture was allowed to cool to room temperature and carefully acidified to pH 1 with 3 N hydrochloric acid. The solid was isolated and triturated with EtOAc, thus providing 51 mg of 6-nitroindazole-3-carboxylic acid as a brown solid. 3-Iodo-6-nitroindazole was prepared from 6-nitroindazole using the method of Collot, V.; et. al. Tetrahedron 1999, 55, 6917.

Reference： [1]Patent: WO2005/63767,2005,A2 .Location in patent: Page/Page column 37
[2]Patent: WO2005/92890,2005,A2 .Location in patent: Page/Page column 79-80

3
[ 70315-70-7 ]
[ 544-92-3 ]
[ 858661-74-2 ]
[ 7597-18-4 ]

Yield	Reaction Conditions	Operation in experiment
	In DMF (N,N-dimethyl-formamide); at 185℃; for 0.166667h;Microwave irradiation;	A 5 mL microwave reaction vessel was charged with 3-iodo-6-nitroindazole (1 mmol), copper (I) cyanide (2 mmol) and N, N-dimethylformamide (3 mL). The vessel was sealed and subjected to microwave irradiation at 185 C for 600 sec. The reaction mixture was partitioned between ethyl acetate (100 mL) and water (100 mL) and the mixture was filtered through Celite. The organic layer was collected, washed with brine, dried (magnesium sulfate), and concentrated to give 122 mg of a 10/1 mixture of 3- cyano-6-nitroindazole and 6-nitroindazole as a yellow solid. The 10/1 mixture of 3- cyano-6-nitroindazole and 6-nitroindazole was dissolved in 10 N sodium hydroxide and the bright orange solution was heated at 100 C for 1 h. The mixture was allowed to cool to room temperature and carefully acidified (pH = 1) with 3 N hydrochloric acid. The solid was isolated and triturated with EtOAc to provide 51mg of 6-nitroindazole-3- carboxylic acid as a brown solid. The acid was coupled with 1,4- diazabicyclo [3.2.2]nonane according to procedure A.
	In N,N-dimethyl-formamide; at 185℃; for 0.166667h;Microwave;	A 5 mL microwave reaction vessel was charged with 3-iodo-6-nitroindazole (1 mmol), copper (I) cyanide (2 mmol) and N,N-dimethylformamide (3 mL). The vessel was sealed and subjected to microwave irradiation at 185 C. for 600 sec. The reaction mixture was partitioned between ethyl acetate (100 mL) and water (100 mL) and the mixture was filtered through Celite. The organic layer was collected, washed with brine, dried (magnesium sulfate), and concentrated to give 122 mg of a 10/1 mixture of 3-cyano-6-nitroindazole and 6-nitroindazole as a yellow solid. The 10/1 mixture of 3-cyano-6-nitroindazole and 6-nitroindazole was dissolved in 10 N sodium hydroxide and the bright orange solution was heated at 100 C. for 1 h. The mixture was allowed to cool to room temperature and carefully acidified (pH =1) with 3 N hydrochloric acid. The solid was isolated and triturated with EtOAc to provide 51 mg of 6-nitroindazole-3-carboxylic acid as a brown solid. The acid was coupled with the bicyclobase according to procedure A. 3-Iodo-6-nitroindazole was prepared from 6-nitroindazole using the method of Collot, C., et al., Tetrahedron, 55, 6917 (1999).

Reference： [1]Patent: WO2005/111038,2005,A2 .Location in patent: Page/Page column 69-70
[2]Patent: US2005/250808,2005,A1 .Location in patent: Page/Page column 38

4
[ 858661-74-2 ]
[ 857801-97-9 ]

Yield	Reaction Conditions	Operation in experiment
		A 5 mL microwave reaction vessel was charged with 3-iodo-6-nitroindazole (1 mmol), copper (I) cyanide (2 mmol) and N,N-dimethylformamide (3 mL). The vessel was sealed and subjected to microwave irradiation at 185 C. for 600 sec. The reaction mixture was partitioned between ethyl acetate (100 mL) and water (100 mL) and the mixture was filtered through Celite. The organic layer was collected, washed with brine, dried (magnesium sulfate), and concentrated to give 122 mg of a 10/1 mixture of 3-cyano-6-nitroindazole and 6-nitroindazole as a yellow solid. The 10/1 mixture of 3-cyano-6-nitroindazole and 6-nitroindazole was dissolved in 10 N sodium hydroxide and the bright orange solution was heated at 100 C. for 1 h. The mixture was allowed to cool to room temperature and carefully acidified (pH =1) with 3 N hydrochloric acid. The solid was isolated and triturated with EtOAc to provide 51 mg of 6-nitroindazole-3-carboxylic acid as a brown solid. The acid was coupled with the bicyclobase according to procedure A. 3-Iodo-6-nitroindazole was prepared from 6-nitroindazole using the method of Collot, C., et al., Tetrahedron, 55, 6917 (1999).

Reference： [1]Patent: US2005/250808,2005,A1 .Location in patent: Page/Page column 38

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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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P337 + P313	IF eye irritation persists: Get medical advice/attention.
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
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H260	In contact with water releases flammable gases which may ignite spontaneously
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H315	Causes skin irritation
H316	Causes mild skin irritation
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H320	Causes eye irritation
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Code	Phrase
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. 858661-74-2 ]

Quality Control of [ 858661-74-2 ]

Related Doc. of [ 858661-74-2 ]

Product Details of [ 858661-74-2 ]

Calculated chemistry of [ 858661-74-2 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 858661-74-2 ]

Application In Synthesis of [ 858661-74-2 ]

[ 858661-74-2 ] Synthesis Path-Upstream 1~4

[ 858661-74-2 ] Synthesis Path-Downstream 1~4

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

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