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[ CAS No. 524955-09-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}

2D 3D

Chemical Structure| 524955-09-7

Chemical Structure| 524955-09-7

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Quality Control of [ 524955-09-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 524955-09-7 ]

SDS Specification

Alternatived Products of [ 524955-09-7 ]

Product Citations

Product Details of [ 524955-09-7 ]

CAS No. :	524955-09-7	MDL No. :	MFCD08699389
Formula :	C₁₂H₁₁ClN₂O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XCAPJQSICQSUJP-UHFFFAOYSA-N
M.W :	234.68	Pubchem ID :	16781212
Synonyms :

Calculated chemistry of [ 524955-09-7 ] Expand+

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.63
TPSA :	48.14 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	2.3
Log Po/w (WLOGP) :	2.75
Log Po/w (MLOGP) :	1.68
Log Po/w (SILICOS-IT) :	2.75
Consensus Log Po/w :	2.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.1
Solubility :	0.186 mg/ml ; 0.000792 mol/l
Class :	Soluble
Log S (Ali) :	-2.95
Solubility :	0.264 mg/ml ; 0.00112 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.95
Solubility :	0.00263 mg/ml ; 0.0000112 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

Safety of [ 524955-09-7 ]

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

Application In Synthesis of [ 524955-09-7 ]

* 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.

Upstream synthesis route of [ 524955-09-7 ]
Downstream synthetic route of [ 524955-09-7 ]

[ 524955-09-7 ] Synthesis Path-Upstream 1~1

1
[ 586-98-1 ]
[ 350-30-1 ]
[ 524955-09-7 ]
[ 179687-79-7 ]

Reference： [1] Patent: US5821246, 1998, A,

[ 524955-09-7 ] Synthesis Path-Downstream 1~2

1
[ 55496-69-0 ]
[ 524955-09-7 ]
[ 897384-03-1 ]

Yield	Reaction Conditions	Operation in experiment
92%	In isopropyl alcohol; at 60℃; for 3h;	Step 3: N-(3-chloro-4-(pyridin-2-ylmethoxy)phenyl)-7-methoxy-6-nitroquinazoline-4-amine The 3-chloro-4-(pyridin-2-ylmethoxy)aniline(3.5 g, 14 mmol), <strong>[55496-69-0]4-chloro-7-methoxy-6-nitroquinazoline</strong> (3.4 g, 14 mmol) were added into isopropanol (40 mL), stirred at 60 C. for 3 h. Then the solution was filtered; the filter cake was washed with isopropanol, dried, and the compound shown in the title (5.6 g, 92%) was obtained. 1H NMR (DMSO-d6): delta 10.91 (1H, br), 9.34 (1H, s), 8.80 (1H, s), 8.63 (1H, d, J=4.4 Hz), 7.97-7.91 (2H, m), 7.68-7.61 (2H, m), 7.50 (1H, s), 7.44-7.40 (1H, m), 7.34 (1H, d, J=9.2 Hz), 5.34 (2H, s), 4.09 (3H, s).

Reference： [1]Patent: US2016/214964,2016,A1 .Location in patent: Paragraph 0142
[2]Bulletin of the Korean Chemical Society,2015,vol. 36,p. 1933 - 1935

2
[ 98556-31-1 ]
[ 524955-09-7 ]
N-(3-chloro-4-(pyridin-2-ylmethoxy)phenyl)-6-iodoquinazolin-4-amine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
96%	In isopropyl alcohol; for 5h;Reflux;	The raw material I-1 (14.52g, 50.0mmol) dissolved in the isopropanol 400mL,stirring to add 3- chloro-4-(pyridin-2-methoxy ) benzeneamine, (11.73g,50.0mmol)heating reflux 5hours, cooling to room temperature, static for 6hours, there are a large number of solid separate out filtration, filter cake with a small amount of Isopropanol washing, drying, getintermediate I-2a (yellow solid (23.4g, yield96%).
91%	In isopropyl alcohol; at 20 - 80℃; for 2h;	General procedure: To a solution of compound 9 (5.8 g, 20 mmol) in 2-propanol was added anilines (22 mmol) at room temperature (r.t.). Then the reaction mixture was heated to 80 C for 2 hours. After the start material was completed, the mixture was filtered through celite, and the cake was washed by 2-propanol, then dried to obtain the desired compounds 10a-10d.

Reference： [1]Patent: CN105461708,2016,A .Location in patent: Paragraph 0206; 0207; 0208
[2]Chinese Chemical Letters,2017,vol. 28,p. 1220 - 1227

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Technical Information

? Alkyl Halide Occurrence ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chan-Lam Coupling Reaction ? General Reactivity ? Grignard Reaction ? Hiyama Cross-Coupling Reaction ? Hydride Reductions ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Leuckart-Wallach Reaction ? Mannich Reaction ? Nomenclature of Ethers ? Petasis Reaction ? Preparation of Amines ? Preparation of Ethers ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Ethers ? Specialized Acylation Reagents-Vilsmeier Reagent ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Ugi Reaction

Historical Records

Pharmaceutical Intermediates of
[ 524955-09-7 ]

Neratinib Related Intermediates

[ 848133-75-5 ]

N-(3-Cyano-7-ethoxy-4-hydroxyquinolin-6-yl)acetamide

[ 179687-79-7 ]

2-((2-Chloro-4-nitrophenoxy)methyl)pyridine

[ 619-08-9 ]

2-Chloro-4-nitrophenol

[ 848133-76-6 ]

N-(4-Chloro-3-cyano-7-ethoxy-6-quinolinyl)acetamide

[ 94-05-3 ]

Ethyl (ethoxymethylene)cyanoacetate

Related Functional Groups of
[ 524955-09-7 ]

Aryls

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2-((2-Chloro-4-nitrophenoxy)methyl)pyridine

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3-Chloro-4-ethoxyaniline

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[ 24900-79-6 ]

3-Chloro-4-(4-chlorophenoxy)aniline

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[ 848139-78-6 ]

6-Amino-4-((3-chloro-4-(pyridin-2-ylmethoxy)phenyl)amino)-7-ethoxyquinoline-3-carbonitrile

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[ 113206-03-4 ]

2-Chloro-3-methoxyaniline

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Chlorides

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2-((2-Chloro-4-nitrophenoxy)methyl)pyridine

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[ 5211-02-9 ]

3-Chloro-4-ethoxyaniline

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[ 24900-79-6 ]

3-Chloro-4-(4-chlorophenoxy)aniline

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[ 848139-78-6 ]

6-Amino-4-((3-chloro-4-(pyridin-2-ylmethoxy)phenyl)amino)-7-ethoxyquinoline-3-carbonitrile

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8-Chloro-7-methoxyquinoline

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Ethers

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2-((2-Chloro-4-nitrophenoxy)methyl)pyridine

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3-Chloro-4-ethoxyaniline

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3-Chloro-4-(4-chlorophenoxy)aniline

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6-Amino-4-((3-chloro-4-(pyridin-2-ylmethoxy)phenyl)amino)-7-ethoxyquinoline-3-carbonitrile

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3-Chloro-4-(4-chlorophenoxy)aniline

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Related Parent Nucleus of
[ 524955-09-7 ]

Pyridines

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2-((2-Chloro-4-nitrophenoxy)methyl)pyridine

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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.
P202	Do not handle until all safety precautions have been read and understood.
P210	Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
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
P231	Handle under inert gas.
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.
P260	Do not breathe dust/fume/gas/mist/vapours/spray.
P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
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P272	Contaminated work clothing should not be allowed out of the workplace.
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P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
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P285	In case of inadequate ventilation wear respiratory protection.
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P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
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P304	IF INHALED:
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P320
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P321
P322
P330	Rinse mouth.
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P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
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P378
P380	Evacuate area.
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P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
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.
P370 + P376	In case of fire: Stop leak if safe to Do so.
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.
P403	Store in a well-ventilated place.
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P405	Store locked up.
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P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
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P501	Dispose of contents/container to ...
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Ghs Hazard Statements

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
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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
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H261	In contact with water releases flammable gas
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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
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
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H331	Toxic if inhaled
H332	Harmful if inhaled
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H341	Suspected of causing genetic defects
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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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