[ CAS No. 123843-67-4 ] {[proInfo.proName]}

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Quality Control of [ 123843-67-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 123843-67-4 ]

SDS Specification

Alternatived Products of [ 123843-67-4 ]

Product Details of [ 123843-67-4 ]

CAS No. :	123843-67-4	MDL No. :	MFCD01310981
Formula :	C₇H₂BrF₂N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	TZHQWUAOIWRFSW-UHFFFAOYSA-N
M.W :	218.00	Pubchem ID :	2756916
Synonyms :

Calculated chemistry of [ 123843-67-4 ] Expand+

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.77
TPSA :	23.79 ?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) :	-5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	2.53
Log Po/w (WLOGP) :	3.44
Log Po/w (MLOGP) :	3.05
Log Po/w (SILICOS-IT) :	3.32
Consensus Log Po/w :	2.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.19
Solubility :	0.141 mg/ml ; 0.000647 mol/l
Class :	Soluble
Log S (Ali) :	-2.68
Solubility :	0.459 mg/ml ; 0.00211 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.9
Solubility :	0.0274 mg/ml ; 0.000126 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.6

Safety of [ 123843-67-4 ]

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P330+P331-P312-P304+P340-P302+P352-P337+P313-P280	UN#:	3439
Hazard Statements:	H311-H315-H319-H302+H332	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 123843-67-4 ]

* 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 [ 123843-67-4 ]
Downstream synthetic route of [ 123843-67-4 ]

[ 123843-67-4 ] Synthesis Path-Upstream 1~1

1
[ 123843-67-4 ]
[ 1227912-19-7 ]

Yield	Reaction Conditions	Operation in experiment
94%	With hydrazine hydrate In ethanol at 90℃; for 2 h; Inert atmosphere	To a solution of 4-bromo-2,6-difluorobenzonitrile (i-9a) (30 g, 138 mmol) in anhydrous ethanol (300 mL) was added dropwise NH₂NH₂-H₂0 (27.6 g, 552 mmol) with stirring at room temperature. The reaction mixture was de-gassed under nitrogen and stirred at 90 °C for 2 h. The reaction mixture was cooled to room temperature, diluted with acetone (180 mL) and left to stand overnight. The solid was filtered and washed with DCM to obtain the title compound (30 g, yield: 94percent) as a white solid. LCMS (ESI) calc'd for C₇H₅BrFN₃ [M+H]⁺: 230, found: 230
94%	With hydrazine hydrate In ethanol at 90℃; for 2 h; Inert atmosphere	i). Preparation of 6-bromo-4-fluoro-1H-indazol-3-amine (i-9b) To a solution of 4-bromo-2,6-difluorobenzonitrile (i-9a) (30 g, 138 mmol) in anhydrous ethanol (300 mL) was added dropwise NH₂NH₂-H₂O (27.6 g, 552 mmol) with stirring at room temperature. The reaction mixture was de-gassed under nitrogen and stirred at 90° C. for 2 h. The reaction mixture was cooled to room temperature, diluted with acetone (180 mL) and left to stand overnight. The solid was filtered and washed with DCM to obtain the title compound (30 g, yield: 94percent) as a white solid. LCMS (ESI) calc'd for C₇H₅BrFN₃ [M+H]⁺: 230. found: 230.

Reference： [1] Patent: WO2014/28591, 2014, A2, . Location in patent: Page/Page column 50
[2] Patent: US2015/210687, 2015, A1, . Location in patent: Paragraph 0261
[3] Bioorganic and Medicinal Chemistry Letters, 2017, vol. 27, # 16, p. 3782 - 3786

[ 123843-67-4 ] Synthesis Path-Downstream 1~3

1
[ 19748-66-4 ]
[ 123843-67-4 ]
4-bromo-2-fluoro-6-[3-(pyrrolidin-1-yl)propoxy]benzonitrile [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
0.18 g	With lithium hexamethyldisilazane; In tetrahydrofuran; at 25℃; for 2.5h;	Into a 100-mL round-bottom flask, was placed 4-bromo-2,6- difluorobenzonitrile (1 g, 4.59 mmol, 1 equiv), LiHMDS (5.5 mL), tetrahydrofuran (30 mL), 3-(pyrrolidin-l-yl)propan-l-ol (710 mg, 5.50 mmol, 1.20 equiv). The resulting solution was stirred for 30 min at 25 °C. The resulting solution was allowed to react, with stirring, for an additional 2 h at 25 °C. The reaction was then quenched by the addition of water. The resulting solution was extracted with 2x100 mL of dichloromethane and the organic layers combined and concentrated under vacuum. The crude product was purified by Flash-Prep- HPLC A. This resulted in 0.18 g of the title compound as yellow oil. Analytical Data: 1H NMR (300 MHz, Chloroform-d) delta 7.13 - 6.95 (m, 2H), 4.22 (t, J= 6.3 Hz, 2H), 2.65 - 2.35 (m, 4H), 2.11 - 1.76 (m, 6H).

Reference： [1]Patent: WO2017/181177,2017,A1 .Location in patent: Paragraph 01332-01335

2
[ 50595-15-8 ]
[ 123843-67-4 ]
tert-butyl 2-(5-bromo-2-cyano-3-fluorophenoxy)acetate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
77%	With sodium hydride; In tetrahydrofuran; mineral oil; at 0 - 20℃;	To a solution of <strong>[50595-15-8]ter<strong>[50595-15-8]t-butyl 2-hydroxyacetate</strong></strong> (1.45 g, 11.0 mmol) in THF (15 mL), cooled to 0 °C, was added sodium hydride (60percent in mineral oil, 242 mg, 6.05 mmol). The mixture was warmed up to room temperature, followed by the addition of 4-bromo-2,6-difluorobenzonitrile (1.2 g, 5.5 mmol). The mixture was stirred at room temperature overnight, diluted with EtOAc (50 mL), washed with water (30 mL x 3), dried over Na2SO4, and concentrated. The residue was purified by FCC (Petroleum Ether: EtOAc = 40 : ito 10 : 1) to give the desired compound (1.4 g, yield; 77percent).

Reference： [1]Patent: WO2018/106459,2018,A1 .Location in patent: Paragraph 00118

3
[ 56525-79-2 ]
[ 123843-67-4 ]
4-bromo-2,6-di(3,6-diphenyl-9H-carbazol-9-yl)benzonitrile [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
43%	With potassium phosphate; In dimethyl sulfoxide; at 120℃; for 16h;Inert atmosphere;	For the synthesis of Example 2,4-bromo-2,6-di(<strong>[56525-79-2]3,6-diphenylcarbazole</strong>)benzonitrile is synthesized by suspending 4-bromo-2,6-difluorobenzonitrile (1 .00 equivalents), 3,6- diphenylcarbazole (2.50 equivalents) and tribasic potassium phosphate (5.00 equivalents) under nitrogen atmosphere in DMSO and stirring at 120 C (16 h). The cooled down reaction mixture is poored into ice water. The solid is filtered off, dissolved in toluene and dried over MgS04. After removing the solvent the crude product is purified by stirring in refluxing ethanol. The product is obtained as a solid. 4-bromo-2,6-di(3,6-diphenyl-9H-carbazol-9-yl)benzonitrile. The reaction was performed with a yield of 43%.
43%	With potassium phosphate; In dimethyl sulfoxide; at 120℃; for 16h;Inert atmosphere;	In order to synthesize Example 5, due to the nitrogen atmosphere, at 120 C,4-bromo-2,6-difluorobenzonitrile (1.00 equivalents),3,6-diphenyloxazole (2.50 equivalents) and tripotassium phosphate (5.00 equivalents)Suspended in DMSO (16 hours),In the synthesis of 4-bromo-2,6-bis (3,6-diphenyl carbazole) benzonitrile.The cooled reaction mixture was poured into ice water.The solid was filtered off, dissolved in toluene and dried over MgSO4.After removing the solvent, the crude product was purified by stirring in ethanol under reflux.The product is obtained as a solid. The yield was 43% of the reaction.

Reference： [1]Patent: WO2018/202840,2018,A1 .Location in patent: Page/Page column 58
[2]Patent: TW2019/8292,2019,A .Location in patent: Paragraph 0259

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Isomers

Technical Information

? Alkyl Halide Occurrence ? Benzylic Oxidation ? Birch Reduction ? Blaise Reaction ? Blanc Chloromethylation ? Catalytic Hydrogenation ? Complex Metal Hydride Reductions ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Hiyama Cross-Coupling Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Dihalides ? Ritter Reaction ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Thorpe-Ziegler Reaction ? Vilsmeier-Haack Reaction

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P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
P231	Handle under inert gas.
P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
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P264	Wash hands thoroughly after handling.
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P270	Do not eat, drink or smoke when using this product.
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P272	Contaminated work clothing should not be allowed out of the workplace.
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P281	Use personal protective equipment as required.
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P320
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P321
P322
P330	Rinse mouth.
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P342	If experiencing respiratory symptoms:
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P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
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P378
P380	Evacuate area.
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P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
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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.
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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.
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P308 + P313	IF exposed or concerned: Get medical advice/attention.
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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.
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P401
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
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H242	Heating may cause a fire
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H261	In contact with water releases flammable gas
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H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
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H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
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H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
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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

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[ CAS No. 123843-67-4 ] {[proInfo.proName]}

Quality Control of [ 123843-67-4 ]

Related Doc. of [ 123843-67-4 ]

Product Details of [ 123843-67-4 ]

Calculated chemistry of [ 123843-67-4 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 123843-67-4 ]

Application In Synthesis of [ 123843-67-4 ]

[ 123843-67-4 ] Synthesis Path-Upstream 1~1

[ 123843-67-4 ] Synthesis Path-Downstream 1~3

Technical Information

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

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