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[ CAS No. 874219-36-0 ] {[proInfo.proName]}

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2D 3D

Chemical Structure| 874219-36-0

Chemical Structure| 874219-36-0

Structure of 874219-36-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 874219-36-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 874219-36-0 ]

SDS Specification

Alternatived Products of [ 874219-36-0 ]

Product Details of [ 874219-36-0 ]

CAS No. :	874219-36-0	MDL No. :	MFCD08061836
Formula :	C₉H₁₀BFO₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YCXMTPOFCTUKTB-UHFFFAOYSA-N
M.W :	211.98	Pubchem ID :	24901771
Synonyms :

Calculated chemistry of [ 874219-36-0 ]

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	52.31
TPSA :	66.76 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) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.15
Log Po/w (WLOGP) :	0.1
Log Po/w (MLOGP) :	0.94
Log Po/w (SILICOS-IT) :	-0.07
Consensus Log Po/w :	0.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.91
Solubility :	2.6 mg/ml ; 0.0123 mol/l
Class :	Very soluble
Log S (Ali) :	-2.15
Solubility :	1.51 mg/ml ; 0.00714 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.06
Solubility :	1.86 mg/ml ; 0.00879 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

Safety of [ 874219-36-0 ]

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 [ 874219-36-0 ]

* 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 [ 874219-36-0 ]

[ 874219-36-0 ] Synthesis Path-Downstream 1~4

1
[ 874219-36-0 ]
[ 1134915-78-8 ]
[ 1246382-93-3 ]
3'-chloro-4-fluoro-4'-[3,3,3-trifluoro-2-hydroxy-1-methyl-2-(1-methyl-6-oxo-1,6-dihydro-pyridin-3-yl)-propyl]-biphenyl-3-carboxylic acid ethyl ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		Example 172 3'-Chloro-4-fluoro-4'-[3,3,3-trifluoro-2-hydroxy-1-methyl-2-(1-methyl-6-oxo-1,6-dihydro-pyridin-3-yl)-propyl]-biphenyl-3-carboxylic acid ethyl ester In analogy to Example 150, step 2, 5-[2-(4-bromo-2-chloro-phenyl)-1-hydroxy-1-trifluoromethyl-propyl]-1-methyl-1H-pyridin-2-one (Example 165, step 3) was reacted with <strong>[874219-36-0]4-fluoro-3-ethoxycarbonylphenylboronic acid</strong> to give the title compound as a colorless foam. MS (m/e)=512.4 [M+H+].

Reference： [1]Patent: US2010/249139,2010,A1

2
[ 874219-36-0 ]
[ 1134915-82-4 ]
[ 1246382-93-3 ]
3'-chloro-4'-[2-(1-ethyl-6-oxo-1,6-dihydro-pyridin-3-yl)-3,3,3-trifluoro-2-hydroxy-1-methyl-propyl]-4-fluoro-biphenyl-3-carboxylic acid ethyl ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		Step 3: 3'-Chloro-4'-[2-(1-ethyl-6-oxo-1,6-dihydro-pyridin-3-yl)-3,3,3-trifluoro-2-hydroxy-1-methyl-propyl]-4-fluoro-biphenyl-3-carboxylic acid ethyl ester In analogy to Example 150, step 2, 5-[2-(4-bromo-2-chloro-phenyl)-1-hydroxy-1-trifluoromethyl-propyl]-1-ethyl-1H-pyridin-2-one was reacted with <strong>[874219-36-0]4-fluoro-3-ethoxycarbonylphenylboronic acid</strong> to give the title compound as a colorless foam. MS (m/e)=526.3 [M+H+].

Reference： [1]Patent: US2010/249139,2010,A1

3
[ 874219-36-0 ]
[ 1443283-92-8 ]
[ 1443283-31-5 ]

Yield	Reaction Conditions	Operation in experiment
12.3 mg	With tetrakis(triphenylphosphine) palladium(0); caesium carbonate; In tetrahydrofuran; water; at 150.0℃; for 1.0h;Inert atmosphere; Microwave irradiation;	To 78 mg (0.24 mmol) of 6-bromo-4-(difluoromethyl)-3-phenyl-1 H-pyrazolo[3,4- b]pyridine in 4 ml of a 4/1 THF/water mixture are added 92 mg (0.43 mmol) of [3- (ethoxycarbonyl)-4-fluorophenyl]boronic acid, 35 mg (0.03 mmol) of tetrakis(triphenylphosphine)palladium and 261 mg (0.8 mmol) of caesium carbonate, under an inert atmosphere of argon. The reaction medium is heated at 150°C for 60 minutes by microwave. The organic phase is separated out by settling of the phases, diluted with THF, washed with saturated aqueous sodium chloride solution and concentrated under reduced pressure. After purification by column chromatography on C- 18 reverse-phase silica gel, eluting with an acetonitrile/H2O/0.1 percent TFA mixture, 12.3 mg of a lyophilizate are obtained. MH+: 384 1H NMR (600 MHz, DMSO-d6): delta 14.31 (s, 1 H), 8.76 (dd, JA = 7.2 Hz, JB = 2.3 Hz, 1 H), 8.47 (m, 1 H), 8.04 (s, 1 H), 7.67 (d, JA = 7.9 Hz, 2 H), 7.51 (m, 4 H), 7.33 (t, JA = 54.6 Hz, 1 H)

Reference： [1]Patent: WO2013/87744,2013,A1 .Location in patent: Page/Page column 24

4
[ 874219-36-0 ]
[ 1443283-93-9 ]
[ 1443283-33-7 ]

Yield	Reaction Conditions	Operation in experiment
34 mg	With tetrakis(triphenylphosphine) palladium(0); caesium carbonate; In tetrahydrofuran; water; at 150.0℃; for 1.0h;Inert atmosphere; Microwave irradiation;	To 103 mg (0.33 mmol) of 6-bromo-3-phenyl-4-(trifluoromethyl)-1 H-pyrazolo[3,4- b]pyridine in 4 ml of a 4/1 THF/water mixture are added 187 mg (0.88 mmol) of [3- (ethoxycarbonyl)-4-fluorophenyl]boronic acid, 41 mg (0.035 mmol) of tetrakis(triphenylphosphine)palladium and 293 mg (0.9 mmol) of caesium carbonate, under an inert atmosphere of argon. The reaction medium is heated at 150°C for 60 minutes by microwave. The organic phase is separated out by settling of the phases, diluted with THF, washed with saturated aqueous sodium chloride solution and concentrated under reduced pressure. The residue obtained is purified by column chromatography on C-18 reverse-phase silica gel, eluting with an acetonitrile/H2O/0.1 percent TFA mixture. The solid obtained is taken up in a 1/1 DMF/NaOH (1 N) mixture and stirred for 1 hour at room temperature. After purification by column chromatography on C-18 reverse-phase silica gel, eluting with an acetonitrile/H2O/0.1 percent TFA mixture, 34 mg of a lyophilizate are obtained. MH+: 402 1H NMR (600 MHz, DMSO-d6): delta 14.51 (s, 1 H), 13.51 (s (broad), 1 H), 8.80 (dd, JA = 7.1 Hz, JB = 2.4 Hz, 1 H), 8.51 (m, 1 H), 8.17 (s, 1 H), 7.51 (m, 6 H)

Reference： [1]Patent: WO2013/87744,2013,A1 .Location in patent: Page/Page column 25

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Ghs Precautionary Statements

Precautionary Statements-General
Code	Phrase
P101	If medical advice is needed,have product container or label at hand.
P102	Keep out of reach of children.
P103	Read label before use
Prevention
Code	Phrase
P201	Obtain special instructions before use.
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P211	Do not spray on an open flame or other ignition source.
P220	Keep/Store away from clothing/combustible materials.
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
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P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
P235	Keep cool
P240	Ground/bond container and receiving equipment.
P241	Use explosion-proof electrical/ventilating/lighting/equipment.
P242	Use only non-sparking tools.
P243	Take precautionary measures against static discharge.
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P251	Pressurized container: Do not pierce or burn, even after use.
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P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
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Response
Code	Phrase
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P320
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P321
P322
P330	Rinse mouth.
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P378
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P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
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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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P401
P402	Store in a dry place.
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P422
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Physical hazards
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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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H240	Heating may cause an explosion
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H242	Heating may cause a fire
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H301	Toxic if swallowed
H302	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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H316	Causes mild skin irritation
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H320	Causes eye irritation
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Environmental hazards
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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