[ CAS No. 1029438-14-9 ] {[proInfo.proName]}

Name: 1029438-14-9|(4'-Acetyl-[1,1'-biphenyl]-4-yl)boronic acid|98%
Brand: Ambeed
SKU: A719910
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Quality Control of [ 1029438-14-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1029438-14-9 ]

SDS Specification

Alternatived Products of [ 1029438-14-9 ]

Product Details of [ 1029438-14-9 ]

CAS No. :	1029438-14-9	MDL No. :	MFCD16295057
Formula :	C₁₄H₁₃BO₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KLFRIBXIZZFOBU-UHFFFAOYSA-N
M.W :	240.06	Pubchem ID :	53216358
Synonyms :

Calculated chemistry of [ 1029438-14-9 ]

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	71.9
TPSA :	57.53 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.14
Log Po/w (WLOGP) :	1.24
Log Po/w (MLOGP) :	1.45
Log Po/w (SILICOS-IT) :	1.27
Consensus Log Po/w :	1.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.97
Solubility :	0.256 mg/ml ; 0.00107 mol/l
Class :	Soluble
Log S (Ali) :	-2.98
Solubility :	0.251 mg/ml ; 0.00105 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.15
Solubility :	0.0171 mg/ml ; 0.0000711 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

Safety of [ 1029438-14-9 ]

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

Application In Synthesis of [ 1029438-14-9 ]

* 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 [ 1029438-14-9 ]

[ 1029438-14-9 ] Synthesis Path-Downstream 1~5

Yield	Reaction Conditions	Operation in experiment
47%	With potassium carbonate In ethanol; water at 50℃; for 5h; Inert atmosphere;	60 General procedure: Under a nitrogen gas atmosphere, Phenylboronic acid150 mg (1.23 mmol)324 mg (0.55 mmol) of potassium salt of stable art type complex of 4-bromophenylboronic acid and scyllo-inositol (0.55 mmol) of potassium salt of scyllo-inositol and 340 mg (2.46 mmol) of potassium carbonate were dissolved in degassed ethanol: 1) mixed solvent, and a catalyst solution prepared by suspending 8 mg (0.012 mmol) of triphenylphosphine ligand-palladium in 1 mL of a mixed solvent of ethanol: water (5: 1) was added thereto , And the cross-coupling reaction was started by stirring at a reaction temperature of 50 ° C. After 5 hours of reaction, the reaction solvent was distilled off under reduced pressure to stop the reaction. 15 ml of water and 10 ml of ethyl acetate were added to the residue and dissolved / extracted, and the obtained suspension was filtered to remove the insoluble catalyst. Further, an ethyl acetate layer and an aqueous layer were separated, and the aqueous layer was further washed with a small amount of ethyl acetate. The aqueous layer was taken out and hydrochloric acid was added so that the pH became 2 to 3, the scyllo-inositol complex dissociated and the deprotection reaction progressed. The arylboronic acid was insolubilized with deprotection in an acidic aqueous solution. Thereto, 15 ml of ethyl acetate was added to extract the arylboronic acid, and the mixture was separated to obtain an ethyl acetate layer. The aqueous layer was again extracted with 10 ml of ethyl acetate, combined with the first ethyl acetate solution, dried with anhydrous Na 2 SO 4 and concentrated. The precipitated solid was purified by silica gel column chromatography to obtain 187 mg (0.95 mmol) of biphenyl 4-boronic acid (yield: 86%).

2
[ 1029438-14-9 ]
[ 186817-91-4 ]
(4S,5R,6S)-3-(4'-acetyl-biphenyl-4-yl)-4-methyl-7-oxo-6-((1'R)-triethylsilanyloxy-ethyl)-1-aza-bicyclo[3.2.0]hept-2-ene-2-carboxylic acid 4-nitro-benzyl-ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
18%	Stage #1: (4R,5R,6S)-4-methyl-3,7-dioxo-6-((1'R)-triethylsilanyloxy-ethyl)-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid 4-nitro-benzyl-ester With triethylamine In dichloromethane for 0.25h; Inert atmosphere; Stage #2: With trifluoromethylsulfonic anhydride In dichloromethane at -78℃; for 0.5h; Stage #3: 4'-acetyl-biphenyl boronic acid With potassium hydroxide In tetrahydrofuran; dichloromethane; water at 20℃;	3 In a 25 ml Schlenk flask fitted with a rubber septum, magnetic stirrer and a balloon filled with dry nitrogen at -78 °C to a solution of (4f?,5S,6S)-4-methyl- 3,7-dioxo-6-((1'R)-triethylsilanyloxy-ethyl)-1-aza-bicyclo[3.2.0]heptane-2- carboxylic acid 4-nitro-benzyl-ester (110 mg, 0.23 mmol) in dry dichloromethane (0.9 ml) was added triethylamine (32 pi, 0.23 mmol). After 15 min, trifluoromethanesulfonic anhydride (39 μΙ, 0.23 mmol) was added to the resulting orange-yellow solution. After 30 min at -78 °C, Pd(dba)2 (7 mg, 0.012 mmol, 5 mol%), a solution of 4'-acetyl-biphenyl boronic acid (48 mg, 0.20 mmol) in tetrahydrofuran (2.5 ml), and aqueous potassium hydroxide (130 μΙ, 0.7 mmol, 5.4 M) were added sequentially. The dry-ice/acetone bath was removed and the mixture was allowed to warm to ambient temperature. Upon reaction completion, the wine-red solution was diluted in toluene (170 ml), washed three times with portions (40 ml) of water and once with brine (40 ml) and dried over magnesium sulfate. After filtration, the solvent was removed in a vacuum rotary evaporator, leaving a brownish oil. The crude product was purified by silica gel column chromatography using toluene-ethyl acetate (19:1) yielding a yellow oil(23 mg, 18 %). IR-spectrum (ATR): 2957, 2876, 1773, 1724, 1681 , 1603, 1521 , 1496, 1457, 1415, 1376, 1346, 1264, 1228, 1190, 1148, 1053, 1004, 958, 818, 736 cm"1.

Reference： [1]Current Patent Assignee: PFAENDLER - WO2012/3955, 2012, A1 Location in patent: Page/Page column 21-22

3
[ 1029438-14-9 ]
(4S,5R,6S)-3-(4'-acetyl-biphenyl-4-yl)-6-((1'R)-hydroxyethyl)-4-methyl-7-oxo-1-aza-bicyclo[3.2.0]hept-2-ene-2-carboxylic acid 4-nitro-benzyl-ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: triethylamine / dichloromethane / 0.25 h / Inert atmosphere 1.2: 0.5 h / -78 °C 1.3: 20 °C 2.1: hydrogenchloride / water; tetrahydrofuran / 0.67 h / 20 °C / pH 2.3

Reference： [1]Current Patent Assignee: PFAENDLER - WO2012/3955, 2012, A1

4
[ 1029438-14-9 ]
potassium (4S,5R,6S)-3-(4'-acetyl-biphenyl-4-yl)-6-((1'R)-hydroxy-ethyl)-4-methyl-7-oxo-1-aza-bicyclo[3.2.0]hept-2-ene-2-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: triethylamine / dichloromethane / 0.25 h / Inert atmosphere 1.2: 0.5 h / -78 °C 1.3: 20 °C 2.1: hydrogenchloride / water; tetrahydrofuran / 0.67 h / 20 °C / pH 2.3 3.1: hydrogen; potassium hydrogencarbonate / palladium 10% on activated carbon / water; tetrahydrofuran / 0.17 h / 0 °C

Reference： [1]Current Patent Assignee: PFAENDLER - WO2012/3955, 2012, A1

5
[ 1029438-14-9 ]
[ 165817-82-3 ]
[ 1354627-15-8 ]

Yield	Reaction Conditions	Operation in experiment
23 mg	With potassium hydroxide; bis(dibenzylideneacetone)-palladium⁽⁰⁾ In tetrahydrofuran; dichloromethane; water at -78 - 20℃; Inert atmosphere;	3 (4S,5R,6S)-3-(4'-Acetyl-biphenyl-4-yl)-4-methyl-7-oxo-64(1'R)-triethylsilanyloxy-ethyl)-1-aza-bicyclo[3.2.0]hept-2-ene-2-carboxylic acid 4-nitro-benzyl-ester In a 25 ml Schlenk flask fitted with a rubber septum, magnetic stirrer and a balloon filled with dry nitrogen at -78° C. to a solution of (4R,5S,6S)-4-methyl-3,7-dioxo-6-((1'R)-triethylsilanyloxy-ethyl)-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid 4-nitro-benzyl-ester (110 mg, 0.23 mmol) in dry dichloromethane (0.9 ml) was added triethylamine (32 μl, 0.23 mmol). After 15 min, trifluoromethanesulfonic anhydride (39 μl, 0.23 mmol) was added to the resulting orange-yellow solution. After 30 min at -78° C., Pd(dba)2 (7 mg, 0.012 mmol, 5 mol %), a solution of 4'-acetyl-biphenyl boronic acid (48 mg, 0.20 mmol) in tetrahydrofuran (2.5 ml), and aqueous potassium hydroxide (130 μl, 0.7 mmol, 5.4 M) were added sequentially. The dry-ice/acetone bath was removed and the mixture was allowed to warm to ambient temperature. Upon reaction completion, the wine-red solution was diluted in toluene (170 ml), washed three times with portions (40 ml) of water and once with brine (40 ml) and dried over magnesium sulfate. After filtration, the solvent was removed in a vacuum rotary evaporator, leaving a brownish oil. The crude product was purified by silica gel column chromatography using toluene-ethyl acetate (19:1) yielding a yellow oil (23 mg, 18%). IR-spectrum (ATR): 2957, 2876, 1773, 1724, 1681, 1603, 1521, 1496, 1457, 1415, 1376, 1346, 1264, 1228, 1190, 1148, 1053, 1004, 958, 818, 736 cm-1.

Reference： [1]Current Patent Assignee: PFAENDLER - US2013/102017, 2013, A1 Location in patent: Paragraph 0079

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Code	Phrase
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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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P240	Ground/bond container and receiving equipment.
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P322
P330	Rinse mouth.
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P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
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P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
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P378
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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.
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.
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P370 + P378	In case of fire:
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P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
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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
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H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
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H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
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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
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. 1029438-14-9 ] {[proInfo.proName]}

Quality Control of [ 1029438-14-9 ]

Related Doc. of [ 1029438-14-9 ]

Product Details of [ 1029438-14-9 ]

Calculated chemistry of [ 1029438-14-9 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 1029438-14-9 ]

Application In Synthesis of [ 1029438-14-9 ]

[ 1029438-14-9 ] Synthesis Path-Downstream 1~5

Related Functional Groups of [ 1029438-14-9 ]

Organoboron

Aryls

Ketones

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 1029438-14-9 ]