[ CAS No. 194805-15-7 ] {[proInfo.proName]}

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Quality Control of [ 194805-15-7 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

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Product Details of [ 194805-15-7 ]

CAS No. :	194805-15-7	MDL No. :	MFCD24627046
Formula :	C₈H₁₀BrN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BVFKMKMJQJDOPR-UHFFFAOYSA-N
M.W :	200.08	Pubchem ID :	18629320
Synonyms :

Calculated chemistry of [ 194805-15-7 ]

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.48
TPSA :	26.02 Å²

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) :	-5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.09
Log Po/w (XLOGP3) :	2.66
Log Po/w (WLOGP) :	2.66
Log Po/w (MLOGP) :	2.88
Log Po/w (SILICOS-IT) :	2.7
Consensus Log Po/w :	2.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.2
Solubility :	0.126 mg/ml ; 0.000631 mol/l
Class :	Soluble
Log S (Ali) :	-2.86
Solubility :	0.278 mg/ml ; 0.00139 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.67
Solubility :	0.0428 mg/ml ; 0.000214 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.47

Safety of [ 194805-15-7 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330-P501	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 194805-15-7 ]

* 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.

Downstream synthetic route of [ 194805-15-7 ]

[ 194805-15-7 ] Synthesis Path-Downstream 1~16

1
[ 194805-15-7 ]
[ 194805-16-8 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium nitrite In pyridine hydrogenfluoride	39 Reference Example 39 Reference Example 39 4.00 g of 5-bromo-2,3-dimethylaniline (3-11) was dissolved in 50 ml of hydrogen fluoride-pyridine, to which under cooling with ice, 5.00 ml of an aqueous solution of 2.10 g of sodium nitrite was dropped. The resulting mixture was stirred at the same temperature for 30 minutes and further stirred at a room temperature for 1 hour, and thereafter, stirred at 85° C. for 1 hour. The reaction solution was poured into ice water and extracted with ethyl acetate and the resulting organic layer was washed with sodium bicarbonate solution, and thereafter, the resulting organic layer was dried over anhydrous magnesium sulfate. The solvent was removed under reduced pressure and the resulting residue was purified by silica gel column chromatography (eluent; hexane:ethyl acetate=10:1) to obtain 2.92g of 5-bromo-1-fluoro-2,3-dimethylbenzene (3-12). 1H-NMR(CDCl3) δ: 2.11(3H, d, J=2.2 Hz), 2.50(3H, s), 7.02-7.08(2H, m)
	With sodium nitrite In fluoroboronic acid; water; ethyl acetate	R.12 REFERENCE EXAMPLE 12 REFERENCE EXAMPLE 12 In 50 ml of 42% borofluoric acid was suspended 5.00 g of 5-bromo-2,3-dimethylaniline, followed by adding dropwise thereto 3.9 ml of an aqueous solution of 1.80 g of sodium nitrite under ice-cooling, and the resulting mixture was stirred at the same temperature for 1 hour. The crystals precipitated were collected by filtration, dried under reduced pressure, and then heated at 60° C. on an oil bath. At the time when a theoretical amount of nitrogen was produced, the reaction mixture was cooled to room temperature and then added to a mixed solvent of 50 ml of ethyl acetate and 50 ml of water, and the organic layer was separated. The organic layer obtained was washed with a saturated aqueous sodium chloride solution, dried over anhydrous magnesium sulfate, and then distilled under reduced pressure to remove the solvent. The resulting residue was purified by a column chromatography (eluent; n-hexane:ethyl acetate=30:1) to obtain 2.90 g of 5-bromo-2,3-dimethylfluorobenzene as a colorless oil. NMR (CDCl3) δ values: 2.11(3H, d, J=2.0 Hz), 2.24(3H, s), 6.80-7.10(2H, m).

Reference： [1]Current Patent Assignee: AVERY DENNISON CORPORATION - US2002/173517, 2002, A1
[2]Current Patent Assignee: FUJIFILM HOLDINGS CORP. - US6025370, 2000, A

2
[ 194805-15-7 ]
[ 203808-81-5 ]

Yield	Reaction Conditions	Operation in experiment
43%	Stage #1: 5-bromo-2.3-dimethylaniline With sulfuric acid; sodium nitrite In water at 0℃; for 1h; Stage #2: With water at 50℃; for 5h;
	With sulfuric acid; sodium nitrite In toluene	45 Reference Example 45 Reference Example 45 (see Reaction Scheme 5) 10.00 g of 5-bromo-2,3-dimethylaniline (3-11) was dissolved in a mixed solution of 50 ml of 25% sulfuric acid and 50 ml of toluene, and under cooling with ice, 20 ml of aqueous solution of 3.80 g of sodium nitrite was dropped thereto. The resulting mixture was stirred at the same temperature for 1 hour, and then stirred at 100° C. for 1 hour, and thereafter, the reaction solution was poured into ice water and extracted with ethyl acetate and the resulting organic layer was washed with saturated salt water, and thereafter, the resulting organic layer was dried over anhydrous magnesium sulfate. The solvent was distilled off under reduced pressure, and the resulting residue was purified by silica gel column chromatography (eluent; hexane:ethyl acetate=9:1) to obtain 5.49 g of 5-bromo-2,3-dimethylphenol (3-17). 1H-NMR(CDCl3) δ: 2.09(3H, s), 2.23(3H, s), 4.77(1H, s), 6.79(1H, d, J=1.7 Hz), 6.90(1H, d, J=1.7 Hz)

Reference： [1]Takeuchi, Makoto; Kurahashi, Takuya; Matsubara, Seijiro [Chemistry Letters, 2012, vol. 41, # 12, p. 1566 - 1568]
[2]Current Patent Assignee: AVERY DENNISON CORPORATION - US2002/173517, 2002, A1

3
[ 83-41-0 ]
[ 7439-89-6 ]
[ 194805-15-7 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; bromine In methanol	38 Reference Example 38 Reference Example 38 (see Reaction Scheme 4) The mixture of 90.60 g of 2,3-dimethylnitrobenzene (3-10) and 1.20 g of iron powder was heated at 75° C., to which 115.00 g of bromine was dropped with stirring, and then the resulting mixture was stirred at the same temperature for 4 hours. The reaction solution was poured into ice water, and extracted with ethyl acetate, and the resulting organic layer was washed with sodium thiosulfate solution and saturated salt water in order, and dried over anhydrous magnesium sulfate. The solvent was distilled off under reduced pressure and 400 ml of methanol and 400 ml of concentrated hydrochloric acid were added to the resulting residue, to which 100 g of iron powder was added in a divided form, and thereafter, the resulting mixture was stirred at 70° C. for 30 minutes. The reaction solution was poured into ice water, and the resulting mixture was alkaline with sodium bicarbonate, and thereafter, extracted with ethyl acetate and the resulting organic layer was dried over anhydrous magnesium sulfate. The solvent was removed under reduced pressure, and the resulting residue was purified by silica gel column chromatography (eluent; hexane:ethylacetate=9:1) to obtain 48.82 g of 5-bromo-2,3-dimethylaniline (3-11). 1H-NMR(CDCl3) δ: 2.00(3H, s), 2.22(3H, s), 3.61(2H, bs), 6.69(1H, d, J=2.0 Hz), 6.75(1H, d, J=2.0 Hz)

Reference： [1]Current Patent Assignee: AVERY DENNISON CORPORATION - US2002/173517, 2002, A1

Yield	Reaction Conditions	Operation in experiment
93%	With iron; ammonium chloride In ethanol; water at 85℃; for 1h;	General Procedure for the Preparation of Bromo-5-alkoxyanilines; 3- Bromo-5-ethoxyaniline (3aa), Method B. General procedure: To a solution of 2aa (96.9 mg, 0.39 mmol) and NH4C1 (109.5 mg, 2.05 mmol) in a mixture of EtOHJH2O (5:1, 5 mL) was added iron (Fe) powder (110 mg) and vigorously stirred at 85 °C for 1 h. After the mixture was allowed to cool to room temperature,the solid was removed by filtration through a Celite pad, and the filtrate was concentrated. The residue was purified by column chromatography (EtOAc/hexane, 10:90) to afford 3aa (80.4 mg, 94%) as a yellow solid; ‘H NMR (CDC13, 500 MHz) 6.45 (1 H, s), 6.42 (1 H, s), 6.12, 6.11 (1 H, t, J= 2.3 Hz), 3.94(2 H, q, J= 6.9 Hz), 3.70(2 H, br), 1.37(3 H, t, J= 6.9 Hz); ‘3C NMR (CDC13, 125 MHz) 160.5, 148.5, 123.2, 110.7, 107.8, 100.2, 63.5, 14.7
		R.11 REFERENCE EXAMPLE 11 REFERENCE EXAMPLE 11 In 45.3 g of 2,3-dimethylnitrobenzene was uspended 0.6 g of iron powder, followed by adding dropwise thereto 57.5 g of bromine on an oil bath at 75° C., and the resulting mixture was stirred at the same temperature for 3.5 hours. The reaction mixture was cooled to room temperature and then added to a mixed solvent of 200 ml of ethyl acetate and 200 ml of water, and the organic layer was separated. The organic layer obtained was washed with an aqueous sodium thiosulfate solution and then a saturated aqueous sodium chloride solution, dried over anhydrous magnesium sulfate, and then distilled under reduced pressure to remove the solvent. The resulting residue was dissolved in 200 ml of methanol and 200 ml of concentrated hydrochloric acid, followed by adding thereto 50.0 g of iron powder by portions, and the resulting mixture was stirred at 70° C. for 30 minutes. The reaction mixture was cooled to room temperature and then added to a mixed solvent of 300 ml of ethyl acetate and 300 ml of water, and the pH was adjusted to 10 with potassium carbonate, after which the organic layer was separated. The organic layer obtained was washed with water and then a saturated aqueous sodium chloride solution, dried over anhydrous magnesium sulfate, and then distilled under reduced pressure to remove the solvent. The resulting residue was purified by a column chromatography (eluent; n-hexane:ethyl acetate=10:1) to obtain 22.6 g of 5-bromo-2,3-dimethylaniline as a colorless oil. IR (KBr) cm-1; νNH2 3384. NMR (CDCl3) δ values: 1.98(3H, s), 2.20(3H, s), 3.47(2H, brs), 6.20-6.80(2H, m).

5
[ 583-71-1 ]
[ 194805-15-7 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: sulfuric acid; nitric acid / 1 h / 0 °C 2: platinum on activated charcoal; hydrogen / tetrahydrofuran / 24 h / 20 °C / 760.05 Torr

Reference： [1]Takeuchi, Makoto; Kurahashi, Takuya; Matsubara, Seijiro [Chemistry Letters, 2012, vol. 41, # 12, p. 1566 - 1568]

6
[ 18873-95-5 ]
[ 194805-15-7 ]

Yield	Reaction Conditions	Operation in experiment
99%	With platinum on activated charcoal; hydrogen In tetrahydrofuran at 20℃; for 24h;
85%	With iron⁽⁰⁾; ammonia hydrochloride In ethanol; lithium hydroxide monohydrate at 80℃; for 2h; Inert atmosphere;

Reference： [1]Takeuchi, Makoto; Kurahashi, Takuya; Matsubara, Seijiro [Chemistry Letters, 2012, vol. 41, # 12, p. 1566 - 1568]
[2]Current Patent Assignee: BEIGENE LTD. - WO2022/68848, 2022, A1 Location in patent: Page/Page column 43-44

7
[ 194805-15-7 ]
5-bromo-1-methoxy-2,3-dimethylbenzene [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: sulfuric acid; sodium nitrite / water / 1 h / 0 °C 1.2: 5 h / 50 °C 2.1: potassium carbonate / acetone / 6 h / 70 °C

Reference： [1]Takeuchi, Makoto; Kurahashi, Takuya; Matsubara, Seijiro [Chemistry Letters, 2012, vol. 41, # 12, p. 1566 - 1568]

8
[ 194805-15-7 ]
[ 1423616-92-5 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 5 steps 1.1: sulfuric acid; sodium nitrite / water / 1 h / 0 °C 1.2: 5 h / 50 °C 2.1: potassium carbonate / acetone / 6 h / 70 °C 3.1: water; <i>tert</i>-butyl alcohol / 24 h / 110 °C 3.2: pH 1 4.1: acetic anhydride / 6 h / 160 °C 5.1: toluene / 24 h / 140 °C

Reference： [1]Takeuchi, Makoto; Kurahashi, Takuya; Matsubara, Seijiro [Chemistry Letters, 2012, vol. 41, # 12, p. 1566 - 1568]

9
[ 194805-15-7 ]
[ 1423616-94-7 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 6 steps 1.1: sulfuric acid; sodium nitrite / water / 1 h / 0 °C 1.2: 5 h / 50 °C 2.1: potassium carbonate / acetone / 6 h / 70 °C 3.1: water; <i>tert</i>-butyl alcohol / 24 h / 110 °C 3.2: pH 1 4.1: acetic anhydride / 6 h / 160 °C 5.1: toluene / 24 h / 140 °C 6.1: bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; triethylamine / N,N-dimethyl-formamide / 12 h / 20 °C / Inert atmosphere

Reference： [1]Takeuchi, Makoto; Kurahashi, Takuya; Matsubara, Seijiro [Chemistry Letters, 2012, vol. 41, # 12, p. 1566 - 1568]

10
[ 194805-15-7 ]
6-bromo-4-methoxy-2-(1H-pyrrol-1-yl)isoindoline-1,3-dione [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 5 steps 1.1: sulfuric acid; sodium nitrite / water / 1 h / 0 °C 1.2: 5 h / 50 °C 2.1: potassium carbonate / acetone / 6 h / 70 °C 3.1: water; <i>tert</i>-butyl alcohol / 24 h / 110 °C 3.2: pH 1 4.1: acetic anhydride / 6 h / 160 °C 5.1: toluene / 24 h / 140 °C

Reference： [1]Takeuchi, Makoto; Kurahashi, Takuya; Matsubara, Seijiro [Chemistry Letters, 2012, vol. 41, # 12, p. 1566 - 1568]

11
[ 194805-15-7 ]
4-methoxy-2-(1H-pyrrol-1-yl)-6-((trimethylsilyl)ethynyl)isoindoline-1,3-dione [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 6 steps 1.1: sulfuric acid; sodium nitrite / water / 1 h / 0 °C 1.2: 5 h / 50 °C 2.1: potassium carbonate / acetone / 6 h / 70 °C 3.1: water; <i>tert</i>-butyl alcohol / 24 h / 110 °C 3.2: pH 1 4.1: acetic anhydride / 6 h / 160 °C 5.1: toluene / 24 h / 140 °C 6.1: bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; triethylamine / N,N-dimethyl-formamide / 12 h / 20 °C / Inert atmosphere

Reference： [1]Takeuchi, Makoto; Kurahashi, Takuya; Matsubara, Seijiro [Chemistry Letters, 2012, vol. 41, # 12, p. 1566 - 1568]

12
[ 194805-15-7 ]
5-bromo-3-methoxybenzene-1,2-dicarboxylic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: sulfuric acid; sodium nitrite / water / 1 h / 0 °C 1.2: 5 h / 50 °C 2.1: potassium carbonate / acetone / 6 h / 70 °C 3.1: water; <i>tert</i>-butyl alcohol / 24 h / 110 °C 3.2: pH 1

Reference： [1]Takeuchi, Makoto; Kurahashi, Takuya; Matsubara, Seijiro [Chemistry Letters, 2012, vol. 41, # 12, p. 1566 - 1568]

13
[ 194805-15-7 ]
C₉H₅BrO₄ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1.1: sulfuric acid; sodium nitrite / water / 1 h / 0 °C 1.2: 5 h / 50 °C 2.1: potassium carbonate / acetone / 6 h / 70 °C 3.1: water; <i>tert</i>-butyl alcohol / 24 h / 110 °C 3.2: pH 1 4.1: acetic anhydride / 6 h / 160 °C

Reference： [1]Takeuchi, Makoto; Kurahashi, Takuya; Matsubara, Seijiro [Chemistry Letters, 2012, vol. 41, # 12, p. 1566 - 1568]

14
[ 194805-15-7 ]
[ 10147-36-1 ]
N-(5-bromo-2,3-dimethylphenyl)propane-1-sulfonamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
83%	With pyridine at 20℃; for 16h;

Reference： [1]Current Patent Assignee: THE UNIVERSITY OF HOUSTON SYSTEM - WO2018/183633, 2018, A1 Location in patent: Paragraph 0024

15
[ 194805-15-7 ]
5-bromo-2,3-dimethylbenzenesulfonyl chloride [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: 5-bromo-2,3-dimethylaniline With hydrogenchloride; glacial acetic acid; NaNO₂ In lithium hydroxide monohydrate at -15℃; for 0.5h; Stage #2: With sulfur(IV) oxide; copper chloride (I) In lithium hydroxide monohydrate at 0 - 20℃; for 2.25h;

Reference： [1]Current Patent Assignee: BEIGENE LTD. - WO2022/68848, 2022, A1 Location in patent: Page/Page column 43-44

16
[ 194805-15-7 ]
5-bromo-N,2,3-trimethylbenzenesulfonamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: hydrogenchloride; NaNO₂; glacial acetic acid / lithium hydroxide monohydrate / 0.5 h / -15 °C 1.2: 2.25 h / 0 - 20 °C 2.1: pyridine / tetrahydrofuran / 2 h / 20 °C

Reference： [1]Current Patent Assignee: BEIGENE LTD. - WO2022/68848, 2022, A1

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Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
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
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
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
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. 194805-15-7 ] {[proInfo.proName]}

Quality Control of [ 194805-15-7 ]

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Product Details of [ 194805-15-7 ]

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Physicochemical Properties

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Druglikeness

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Application In Synthesis of [ 194805-15-7 ]

[ 194805-15-7 ] Synthesis Path-Downstream 1~16

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