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[ CAS No. 874219-27-9 ] {[proInfo.proName]}

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2D 3D

Chemical Structure| 874219-27-9

Chemical Structure| 874219-27-9

Structure of 874219-27-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 874219-27-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 874219-27-9 ]

SDS Specification

Alternatived Products of [ 874219-27-9 ]

Product Details of [ 874219-27-9 ]

CAS No. :	874219-27-9	MDL No. :	MFCD08235046
Formula :	C₉H₁₁BFNO₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CRXFXVKQLCHKSK-UHFFFAOYSA-N
M.W :	211.00	Pubchem ID :	44717542
Synonyms :

Calculated chemistry of [ 874219-27-9 ]

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	54.12
TPSA :	60.77 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) :	-7.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.39
Log Po/w (WLOGP) :	-0.37
Log Po/w (MLOGP) :	0.53
Log Po/w (SILICOS-IT) :	-0.83
Consensus Log Po/w :	-0.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.49
Solubility :	6.8 mg/ml ; 0.0322 mol/l
Class :	Very soluble
Log S (Ali) :	-1.23
Solubility :	12.4 mg/ml ; 0.0586 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.63
Solubility :	4.9 mg/ml ; 0.0232 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

Safety of [ 874219-27-9 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 874219-27-9 ]

* 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 [ 874219-27-9 ]

[ 874219-27-9 ] Synthesis Path-Downstream 1~1

1
[ 1560796-10-2 ]
[ 874219-27-9 ]
[ 76-05-1 ]
5-(2-(3,5-dimethoxyphenylethyl)-5H-pyrrolo[2,3-b]pyrazin-6-yl)-2-fluoro-N,N-dimethylbenzamide trifluoroacetic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: 6-bromo-2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazine; 3-(dimethylcarbamoyl)-4-fluorophenylboronic acid With bis(di-tert-butyl(4-dimethylaminophenyl)phosphine)dichloropalladium(II); sodium carbonate In 1,4-dioxane; water at 110℃; Inert atmosphere; Stage #2: trifluoroacetic acid In 1,4-dioxane; water	54 Step 2. 2-Chloro-4-(2-(3,5-dimethoxyphenethyl)-5H-pyrrolo[2,3-b]pyrazin-6-yl)-N-isopropylbenzamide General procedure: A mixture of 6-bromo-2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazine (10.0 mg, 0.0276 mmol), 2-chloro-N-isopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (13.0 mg, 0.041 mmol, from Combi-Blocks), sodium carbonate (5.8 mg, 0.055 mmol) and dichloro(bis{di-tert-butyl[4-(dimethylamino)phenyl]phosphoranyl})palladium (0.59 mg, 0.00083 mmol) in 1,4-dioxane (0.5 mL)/water (0.1 mL) was evacuated and refilled with N2 three times. The reaction was then stirred at 110 °C. overnight. The mixture was purified by RP-HPLC (pH=2, TFA as the media) to afford the desired product as TFA salt. LCMS calculated for C26H28ClN4O3 (M+H)+: m/z=479.2. Found 479.1. The compound was prepared by using procedure analogous to those described for the synthesis of Example 53, Step 2 starting from 6-bromo-2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazine and 3-(dimethylcarbamoyl)-4-fluorophenylboronic acid (from Combi-Blocks). LCMS calculated for C25H26FN4O3 (M+H)+: m/z=449.2. Found 449.1.

Reference： [1]Current Patent Assignee: INCYTE CORP - US2014/45814, 2014, A1 Location in patent: Paragraph 0106; 0317; 0318; 0319; 0320

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Code	Phrase
P101	If medical advice is needed,have product container or label at hand.
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P103	Read label before use
Prevention
Code	Phrase
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Response
Code	Phrase
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P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
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P378
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P390	Absorb spillage to prevent material damage.
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P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
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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 + 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.
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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.
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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
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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
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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
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H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
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H320	Causes eye irritation
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H361d	Suspected of damaging the unborn child
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H370	Causes damage to organs
H371	May cause damage to organs
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Environmental hazards
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H400	Very toxic to aquatic life
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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
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