[ CAS No. 99548-54-6 ] {[proInfo.proName]}

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Quality Control of [ 99548-54-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 99548-54-6 ]

SDS Specification

Alternatived Products of [ 99548-54-6 ]

Product Details of [ 99548-54-6 ]

CAS No. :	99548-54-6	MDL No. :	MFCD09031772
Formula :	C₉H₉BrO₂	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MKQQTCSBXHAYQL-UHFFFAOYSA-N
M.W :	229.07	Pubchem ID :	12929135
Synonyms :

Calculated chemistry of [ 99548-54-6 ] Expand+

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.39
TPSA :	26.3 ?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) :	-5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.46
Log Po/w (XLOGP3) :	2.83
Log Po/w (WLOGP) :	2.54
Log Po/w (MLOGP) :	2.97
Log Po/w (SILICOS-IT) :	2.84
Consensus Log Po/w :	2.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.28
Solubility :	0.12 mg/ml ; 0.000523 mol/l
Class :	Soluble
Log S (Ali) :	-3.04
Solubility :	0.209 mg/ml ; 0.000912 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.72
Solubility :	0.0436 mg/ml ; 0.000191 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.63

Safety of [ 99548-54-6 ]

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

Application In Synthesis of [ 99548-54-6 ]

* 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.

Upstream synthesis route of [ 99548-54-6 ]
Downstream synthetic route of [ 99548-54-6 ]

[ 99548-54-6 ] Synthesis Path-Upstream 1~2

1
[ 99548-54-6 ]
[ 102308-43-0 ]

Reference： [1] Journal of Medicinal Chemistry, 2006, vol. 49, # 4, p. 1408 - 1412
[2] Patent: WO2011/134468, 2011, A1, . Location in patent: Page/Page column 56

2
[ 99548-54-6 ]
[ 102308-43-0 ]
[ 914220-72-7 ]

Reference： [1] Journal of Medicinal Chemistry, 2010, vol. 53, # 16, p. 6112 - 6121

[ 99548-54-6 ] Synthesis Path-Downstream 1~5

1
[ 99548-54-6 ]
[ 885519-05-1 ]
[ 894351-65-6 ]

Yield	Reaction Conditions	Operation in experiment
	With sulfuric acid; nitric acid; at -30 - 10℃; for 0.5h;	EXAMPLE 128A Methyl 4'-amino-2-methyl-5-nitro-1,1'-biphenyl-3-carboxylate Example 1A (20 g, 87.3 mmol) was cooled to -5 C. and treated dropwise with H2SO4 (100 mL) at such a rate as to maintain the internal temperature below 10 C. The reaction mixture was cooled to -30 C. and treated dropwise with nitric acid (5.7 mL, 91.7 mmol) at such a rate as to maintain the internal temperature below -12 C. After the addition was complete the reaction flask was placed in an ice bath for 30 minutes and poured onto crushed ice. The resulting suspension was extracted twice with diethyl ether and the combined extracts were washed with aqueous NaHCO3 and brine, dried (MgSO4), filtered, and concentrated to give 23 g of a mixture of methyl 3-bromo-2-methyl-5-nitrobenzoate and methyl 3-bromo-2-methyl-6-nitrobenzoate. Substitution of this mixture for Example 1C in Example 1D followed by purification by silica gel chromatography with 10 to 40% ethyl acetate/hexanes provided the desired product. 1H NMR (300 MHz, DMSO-d6) delta 2.46 (s, 3H), 3.91 (s, 3H), 5.36 (s, 2H), 6.67 (d, J=8.5 Hz, 2H), 7.07 (d, J=8.1 Hz, 2H), 8.06 (d, J=2.7 Hz, 1H), 8.41 (d, J=2.7 Hz, 1H).
	With sulfuric acid; nitric acid; In water; at -30 - 10℃; for 0.5h;	Example 1A (20g, 87.3 mmol) was cooled to -5 C and treated dropwise with H2SO4(100 mL) at such a rate as to maintain the internal temperature below 10 C. The reactionmixture was cooled to -30 C and treated dropwise with nitric acid (5.7 mL, 91.7 mmol) atsuch a rate as to maintain the internal temperature below -12 C. After the addition wascomplete the reaction flask was placed in an ice bath for 30 minutes and poured onto crushed ice. The resulting suspension was extracted twice with diethyl ether and the combinedextracts were washed with aqueous NaHCOs and brine, dried (MgSO4), filtered, andconcentrated to give 23g of a mixture of methyl 3-bromo-2-methyl-5-nitrobenzoate andmethyl 3-bromo-2-methyl-6-nitrobenzoate. Substitution of this mixture for Example 1C inExample ID followed by purification by silica gel chromatography with 10 to 40% ethylacetate/hexanes provided the desired product.

Reference： [1]Patent: US2005/26976,2005,A1 .Location in patent: Page/Page column 29
[2]Patent: WO2004/108672,2004,A1 .Location in patent: Page 63; 64

2
[ 99548-54-6 ]
[ 73183-34-3 ]
[ 955929-54-1 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium phosphate; triphenylphosphine;bis-triphenylphosphine-palladium(II) chloride; In 1,4-dioxane; at 100℃; for 72.0h;	Production Example 5 In an atmosphere of nitrogen, a mixture of methyl 3-bromo-2-methylbenzoate, bis(pinacolate)diboron, bis(triphenylphosphine)palladium(II) dichloride, triphenyl phosphine, tripotassium phosphate and dioxane was stirred at 100C for 3 days, thereby obtaining methyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.
	With potassium acetate;bis(triphenylphosphine)benzylideneruthenium(II) dichloride; triphenylphosphine; In 1,4-dioxane; at 20 - 100℃;Inert atmosphere;	Preparation Example 13 Under a nitrogen atmosphere, a mixture of methyl 3-bromo-2-methylbenzoate (53.00 g), 4,4,4',4',5,5,5',5'-octamethyl-2,2'-bi-1,3,2-dioxaborolane (88.10 g), bistriphenylphosphine palladium chloride (8.12 g), triphenylphosphine (6.07 g), potassium acetate (68.10 g), and dioxane (530 mL) was heated and stirred at 100 C. for 29 hours, and then cooled to room temperature. The reaction mixture was filtered through Celite and washed with ethyl acetate. The resulting filtrate was concentrated under reduced pressure and the residue was purified by silica gel column chromatography (hexane-ethyl acetate) to obtain methyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (54.00 g) as a colorless oil.
	With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium acetate; In 1,4-dioxane; at 100℃; for 16.0h;Inert atmosphere;	PdCl2(dppf). CH2Cl2 (80 g, 21 mmol) was added to a de-gassed solution of methyl 3-bromo-2-methylbenzoate (100 g, 438 mmol) and bis(pinacolato)diboran (89 g, 400 mmol) and KOAc (107.4 g, 1.095 mol) in 1,4-dioxane (600 mL) and stirred at 100 C. for 16 h. The solvent was removed by rotary evaporation. The residue was diluted with ice-cold water (100 mL) and the aqueous layer was extracted with ethyl acetate (2×1 L), washed with water (500 mL) and brine (500 mL), dried over anhydrous Na2SO4, filtered and concentrated under reduced pressure to afford methyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate 2 (120 g) as a black gummy solid. The crude product was used in the next step without purification. ES+, m/z 277.1 [M+H]; [C15H21BO4]; 1H NMR (400 MHz, CDCl3): delta 7.86-7.82 (m, 2H), 7.27-7.19 (m, 1H), 3.89 (s, 3H), 2.73 (s, 3H), 1.35 (s, 12H).

	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate; In 1,4-dioxane; at 110℃;Inert atmosphere;	A mixture of methyl 3-bromo-2-methylbenzoate II-2 (3g, 13.1 mmol), 4,4,4',4',5,5,5',5'-octamethyl-2,2'-bi(1,3,2-dioxaborolane (4 g, 15.7 mmol), Pd(dppf)Cl2 (670 mg, 0.9 mmol), KOAc (2.6 g, 26.2 mmol) in 150 mL of dioxane was stirred at 110C under N2 overnight. The reaction mixture was filtered and concentrated, then extracted with ethyl acetate. The organic layer was dried over Na2S04, filtered and concentrated. The crude was purified by column chromatography (petroleum ether : ethyl acetate = 80 : 1) to give a product as a green oil (2.9 g, 81%). 1H NMR (400 MHz, CDC13) _ 7.86-7.82 (m, 2H), 7.22- 7.21 (m, 1H), 3.88 (s, 3H), 2.74 (s, 3H), 1.36 (s, 12H).
	With potassium acetate;bis-triphenylphosphine-palladium(II) chloride; triphenylphosphine; In 1,4-dioxane; at 100℃; for 29.0h;Inert atmosphere;	Production Example 6 Under a nitrogen atmosphere, a mixture of methyl 3-bromo-2-methylbenzoate (53.00 g), 4,4,4',4',5,5,5',5'-octamethyl-2,2'-bis-1,3,2-dioxaborolane (88.10 g), bistriphenylphosphine palladium(II) dichloride (8.12 g), triphenylphosphine (6.07 g), potassium acetate (68.10 g) and dioxane (530 ml) was stirred at 100C for 29 hours, and then cooled to room temperature. The obtained reaction mixture was filtrated over Celite and washed with ethyl acetate. The obtained filtrate was concentrated under reduced pressure, and the obtained residue was purified by silica gel column chromatography (hexane-ethyl acetate) to obtain 54.00 g of methyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-yl)benzoate.

Reference： [1]Patent: EP2011788,2009,A1 .Location in patent: Page/Page column 19
[2]Patent: US2012/35196,2012,A1 .Location in patent: Page/Page column 21
[3]Patent: US2018/65917,2018,A1 .Location in patent: Paragraph 0199
[4]Patent: WO2018/26971,2018,A1 .Location in patent: Page/Page column 23
[5]Patent: EP2216330,2010,A1 .Location in patent: Page/Page column 25

3
[ 955929-54-1 ]
[ 99548-54-6 ]
[ 727381-70-6 ]

Yield	Reaction Conditions	Operation in experiment
92%	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; cesium fluoride; In 1,4-dioxane; water; at 110℃;Inert atmosphere;	To a solution of 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate III-l (1.5 g, 5.4 mmol), methyl-3-bromo-2-methylbenzoate II-2 (1.1 g, 4.9 mmol), CsF (2.2 g, 14.7 mmol), and Pd(dppf)Cl2 (250 mg, 0.07 mmol) in 40 mL of dioxane was added 10 mL of H20. The mixture was stirred at 110C under N2 overnight. The reaction mixture was filtered and concentrated, then extracted with ethyl acetate. The organic layer was dried over Na2S04, filtered and concentrated. The product was purified by column chromatography (petroleum ether : ethyl acetate = 80 : 1) to give a product as a green oil (1.5g, 92%). 1H NMR (400 MHz, CDC13) _ 7.86 (d, J = 1.6 Hz, 1H), 7.84 (d, J = 1.6 Hz, 1H), 7.29 (t, J= 7.6 Hz, 7.6 Hz, 2H), 7.24 (d, J= 1.2 Hz, 1H), 7.22 (d, J= 1.2 Hz, 1H), 3.92 (s, 6H), 2.22 (s, 6H).
66 g	With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In 1,4-dioxane; water; at 85℃; for 16.0h;Inert atmosphere;	To a solution of methyl 3-bromo-2-methylbenzoate 1 (65 g, 285 mmol) and <strong>[955929-54-1]methyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate</strong> 2 (118.5 g, 427 mmol) in 1,4-dioxane (800 mL) and water (200 mL) was added Na2CO3 (90.6 g, 855 mmol) and the reaction mixture was purged with argon gas for 10 min, prior to the addition of Pd(PPh3)4(23 g, 19.9 mmol) and the reaction mixture was degassed again for 10 min. The reaction mixture was stirred at 85 C. for 16 h. The reaction mixture was poured into ice cold water and extracted with ethyl acetate (2×1 L). The combined organic layer was dried over Na2SO4 and concentrated under reduced pressure. The crude compound was purified by silica gel (100-200 mesh) column chromatography eluting with 0-10% ethyl acetate in pet ether as a solvent to afford dimethyl 2,2?-dimethylbiphenyl-3,3?-dicarboxylate 3 (66 g, 77%) as a pale yellow solid. ES+, m/z 299.1 [M+H]; [C18H18O4]; 1H NMR (400 MHz, CDCl3): delta 7.86-7.84 (dd, J=7.6, 1.2 Hz, 2H), 7.30-7.21 (m, 4H), 3.91 (s, 6H), 2.27 (s, 6H).

Reference： [1]Patent: WO2018/26971,2018,A1 .Location in patent: Page/Page column 23-24
[2]Patent: US2018/65917,2018,A1 .Location in patent: Paragraph 0200

4
[ 99548-54-6 ]
[ 76350-90-8 ]

Reference： [1]Patent: CN110092740,2019,A

5
[ 99548-54-6 ]
[ 956697-53-3 ]

Reference： [1]Green Chemistry,2019,vol. 21,p. 6258 - 6262

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Technical Information

? Acyl Group Substitution ? Alkyl Halide Occurrence ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bouveault-Blanc Reduction ? Catalytic Hydrogenation ? Complex Metal Hydride Reductions ? Ester Cleavage ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Hiyama Cross-Coupling Reaction ? Hydrogenolysis of Benzyl Ether ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Preparation of Alkylbenzene ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Dihalides ? Reactions with Organometallic Reagents ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Vilsmeier-Haack Reaction

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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

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[ CAS No. 99548-54-6 ] {[proInfo.proName]}

Quality Control of [ 99548-54-6 ]

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Druglikeness

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[ 99548-54-6 ] Synthesis Path-Upstream 1~2

[ 99548-54-6 ] Synthesis Path-Downstream 1~5

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Aryls

Bromides

Esters

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[ 99548-54-6 ]