[ CAS No. 1242336-80-6 ] {[proInfo.proName]}

Name: 1242336-80-6|5-Amino-2-bromoisonicotinic acid|96%
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SKU: A169677
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Quality Control of [ 1242336-80-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1242336-80-6 ]

SDS Specification

Alternatived Products of [ 1242336-80-6 ]

Product Details of [ 1242336-80-6 ]

CAS No. :	1242336-80-6	MDL No. :	MFCD17016120
Formula :	C₆H₅BrN₂O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TZANKVNNHOWWKK-UHFFFAOYSA-N
M.W :	217.02	Pubchem ID :	21530476
Synonyms :

Calculated chemistry of [ 1242336-80-6 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	43.3
TPSA :	76.21 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.72
Log Po/w (XLOGP3) :	1.27
Log Po/w (WLOGP) :	1.13
Log Po/w (MLOGP) :	-0.93
Log Po/w (SILICOS-IT) :	0.72
Consensus Log Po/w :	0.58

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.32
Solubility :	1.03 mg/ml ; 0.00475 mol/l
Class :	Soluble
Log S (Ali) :	-2.47
Solubility :	0.736 mg/ml ; 0.00339 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.9
Solubility :	2.74 mg/ml ; 0.0126 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

Safety of [ 1242336-80-6 ]

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

Application In Synthesis of [ 1242336-80-6 ]

* 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 [ 1242336-80-6 ]

[ 1242336-80-6 ] Synthesis Path-Downstream 1~11

1
[ 120-12-7 ]
[ 1242336-80-6 ]
[ CAS Unavailable ]

Yield	Reaction Conditions	Operation in experiment
39%	Stage #1: anthracene; 5-amino-2-bromoisonicotinic acid With isopentyl nitrite In dichloromethane; acetone at 60℃; for 4h; Inert atmosphere; Stage #2: With maleic anhydride In 5,5-dimethyl-1,3-cyclohexadiene at 150℃; for 24h; Inert atmosphere;	11 Synthetic intermediate (Ir-256-a): Place anthracene (50g, 1eq) and isoamyl nitrite (36.15g, 1.1eq) in a dry two-neck flask, then add 300mL of dichloromethane as a solution,Vacuumed and filled with nitrogen for three cycles, stirred at 60°C and added dropwise. 5-Amino-2-bromoisonicotinic acid (66.97g, 1.1eq) was reacted in 200mL acetone solution for 4 hours. The solution was distilled and maleic anhydride (41.26g) was added. , 1.5eq), then add 400mL of xylene, stir the reaction at 150 for 24 hours, cool to room temperature, liquid separation, spin dry, dry, and purified through a silica gel column to obtain a solid intermediate (Ir-256-a), yield 39 %

Reference： [1]Current Patent Assignee: TCL TECHNOLOGY GROUP CORPORATION - CN111087414, 2020, A Location in patent: Paragraph 0366-0369

2
[ 120-12-7 ]
[ 1242336-80-6 ]
[ CAS Unavailable ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: isopentyl nitrite / dichloromethane; acetone / 4 h / 60 °C / Inert atmosphere 1.2: 24 h / 150 °C / Inert atmosphere 2.1: tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium carbonate / 1,4-dioxane; water / 12 h / 90 °C

Reference： [1]Current Patent Assignee: TCL TECHNOLOGY GROUP CORPORATION - CN111087414, 2020, A

3
[ 1242336-80-6 ]
[ 2832065-69-5 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 7 steps 1: N-chloro-succinimide / N,N-dimethyl-formamide / 10 h / 60 °C 2: 2 h / 120 °C 3: ammonium hydroxide / 2 h / 100 °C 4: 1,8-diazabicyclo[5.4.0]undec-7-ene; benzotriazole-1-yl-oxy-tris-pyrrolidino-phosphonium hexafluorophosphate / N,N-dimethyl-formamide / 2 h / 20 °C 5: potassium hydroxide; 18-crown-6 ether / (methylsulfinyl)methane; lithium hydroxide monohydrate / 80 °C 6: potassium carbonate / N,N-dimethyl-formamide / 20 °C 7: 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; Cs₂CO₃; tris(1,5-diphenylpenta-1,4-dien-3-one)dipalladium / 1,4-dioxane / 10 h / 100 °C / Inert atmosphere

Reference： [1]Current Patent Assignee: JIANGSU SIMCERE PHARM - WO2022/184116, 2022, A1

4
[ 1242336-80-6 ]
[ 1934490-90-0 ]

Yield	Reaction Conditions	Operation in experiment
	With N-chloro-succinimide In N,N-dimethyl-formamide at 60℃; for 10h;	6.1 Step 1: Synthesis of 3-amino-6-bromo-2-chloroisonicotinic acid 5-Amino-2-bromoisonicotinic acid (0.80g) and N-chlorosuccinimide (0.49g) were added to 8mL of N,N-dimethylformamide, and the reaction was completed by stirring at 60°C for 10 hours .The reaction was added dropwise to 100 mL of water, filtered, the filter cake was washed with water, the filter cake was collected and dried to obtain the title compound.

Reference： [1]Current Patent Assignee: JIANGSU SIMCERE PHARM - WO2022/184116, 2022, A1 Location in patent: Page/Page column 23; 24

5
[ 1242336-80-6 ]
[ 2832066-01-8 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: N-chloro-succinimide / N,N-dimethyl-formamide / 10 h / 60 °C 2: 2 h / 120 °C

Reference： [1]Current Patent Assignee: JIANGSU SIMCERE PHARM - WO2022/184116, 2022, A1

6
[ 1242336-80-6 ]
[ 2832066-02-9 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: N-chloro-succinimide / N,N-dimethyl-formamide / 10 h / 60 °C 2: 2 h / 120 °C 3: ammonium hydroxide / 2 h / 100 °C

Reference： [1]Current Patent Assignee: JIANGSU SIMCERE PHARM - WO2022/184116, 2022, A1

7
[ 1242336-80-6 ]
[ 2832066-03-0 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1: N-chloro-succinimide / N,N-dimethyl-formamide / 10 h / 60 °C 2: 2 h / 120 °C 3: ammonium hydroxide / 2 h / 100 °C 4: 1,8-diazabicyclo[5.4.0]undec-7-ene; benzotriazole-1-yl-oxy-tris-pyrrolidino-phosphonium hexafluorophosphate / N,N-dimethyl-formamide / 2 h / 20 °C

Reference： [1]Current Patent Assignee: JIANGSU SIMCERE PHARM - WO2022/184116, 2022, A1

8
[ 1242336-80-6 ]
[ 2832066-04-1 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 5 steps 1: N-chloro-succinimide / N,N-dimethyl-formamide / 10 h / 60 °C 2: 2 h / 120 °C 3: ammonium hydroxide / 2 h / 100 °C 4: 1,8-diazabicyclo[5.4.0]undec-7-ene; benzotriazole-1-yl-oxy-tris-pyrrolidino-phosphonium hexafluorophosphate / N,N-dimethyl-formamide / 2 h / 20 °C 5: potassium hydroxide; 18-crown-6 ether / (methylsulfinyl)methane; lithium hydroxide monohydrate / 80 °C

Reference： [1]Current Patent Assignee: JIANGSU SIMCERE PHARM - WO2022/184116, 2022, A1

9
[ 1242336-80-6 ]
[ 2832066-05-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 6 steps 1: N-chloro-succinimide / N,N-dimethyl-formamide / 10 h / 60 °C 2: 2 h / 120 °C 3: ammonium hydroxide / 2 h / 100 °C 4: 1,8-diazabicyclo[5.4.0]undec-7-ene; benzotriazole-1-yl-oxy-tris-pyrrolidino-phosphonium hexafluorophosphate / N,N-dimethyl-formamide / 2 h / 20 °C 5: potassium hydroxide; 18-crown-6 ether / (methylsulfinyl)methane; lithium hydroxide monohydrate / 80 °C 6: potassium carbonate / N,N-dimethyl-formamide / 20 °C

Reference： [1]Current Patent Assignee: JIANGSU SIMCERE PHARM - WO2022/184116, 2022, A1

10
[ 1242336-80-6 ]
[ 2832066-06-3 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 7 steps 1: N-chloro-succinimide / N,N-dimethyl-formamide / 10 h / 60 °C 2: 2 h / 120 °C 3: ammonium hydroxide / 2 h / 100 °C 4: 1,8-diazabicyclo[5.4.0]undec-7-ene; benzotriazole-1-yl-oxy-tris-pyrrolidino-phosphonium hexafluorophosphate / N,N-dimethyl-formamide / 2 h / 20 °C 5: potassium hydroxide; 18-crown-6 ether / (methylsulfinyl)methane; lithium hydroxide monohydrate / 80 °C 6: potassium carbonate / N,N-dimethyl-formamide / 20 °C 7: potassium carbonate; palladium (II) [1,1'-bis(diphenylphosphanyl)ferrocene] dichloride / 1,4-dioxane; lithium hydroxide monohydrate / 4 h / 90 °C / Inert atmosphere

Reference： [1]Current Patent Assignee: JIANGSU SIMCERE PHARM - WO2022/184116, 2022, A1

11
[ 1242336-80-6 ]
[ 2832065-64-0 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 8 steps 1: N-chloro-succinimide / N,N-dimethyl-formamide / 10 h / 60 °C 2: 2 h / 120 °C 3: ammonium hydroxide / 2 h / 100 °C 4: 1,8-diazabicyclo[5.4.0]undec-7-ene; benzotriazole-1-yl-oxy-tris-pyrrolidino-phosphonium hexafluorophosphate / N,N-dimethyl-formamide / 2 h / 20 °C 5: potassium hydroxide; 18-crown-6 ether / (methylsulfinyl)methane; lithium hydroxide monohydrate / 80 °C 6: potassium carbonate / N,N-dimethyl-formamide / 20 °C 7: potassium carbonate; palladium (II) [1,1'-bis(diphenylphosphanyl)ferrocene] dichloride / 1,4-dioxane; lithium hydroxide monohydrate / 4 h / 90 °C / Inert atmosphere 8: palladium on activated charcoal; hydrogen / methanol

Reference： [1]Current Patent Assignee: JIANGSU SIMCERE PHARM - WO2022/184116, 2022, A1

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P391	Collect spillage. Hazardous to the aquatic environment
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P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
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.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
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H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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H261	In contact with water releases flammable gas
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H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
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H320	Causes eye irritation
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H372	Causes damage to organs through prolonged or repeated exposure
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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. 1242336-80-6 ] {[proInfo.proName]}

Quality Control of [ 1242336-80-6 ]

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Product Details of [ 1242336-80-6 ]

Calculated chemistry of [ 1242336-80-6 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 1242336-80-6 ]

Application In Synthesis of [ 1242336-80-6 ]

[ 1242336-80-6 ] Synthesis Path-Downstream 1~11

Related Functional Groups of [ 1242336-80-6 ]

Bromides

Amines

Carboxylic Acids

Related Parent Nucleus of [ 1242336-80-6 ]

Pyridines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 1242336-80-6 ]

Related Parent Nucleus of
[ 1242336-80-6 ]