[ CAS No. 87-63-8 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}

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Structure of 87-63-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 87-63-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 87-63-8 ]

SDS Specification

Alternatived Products of [ 87-63-8 ]

Product Details of [ 87-63-8 ]

CAS No. :	87-63-8	MDL No. :	MFCD00007679
Formula :	C₇H₈ClN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WFNLHDJJZSJARK-UHFFFAOYSA-N
M.W :	141.60	Pubchem ID :	6897
Synonyms :

Calculated chemistry of [ 87-63-8 ] Expand+

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.82
TPSA :	26.02 ?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) :	-5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	2.23
Log Po/w (WLOGP) :	2.24
Log Po/w (MLOGP) :	2.41
Log Po/w (SILICOS-IT) :	2.23
Consensus Log Po/w :	2.18

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.62
Solubility :	0.343 mg/ml ; 0.00242 mol/l
Class :	Soluble
Log S (Ali) :	-2.41
Solubility :	0.549 mg/ml ; 0.00388 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.02
Solubility :	0.137 mg/ml ; 0.000966 mol/l
Class :	Soluble

Medicinal Chemistry

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

Safety of [ 87-63-8 ]

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P273-P260-P270-P271-P264-P280-P391-P337+P313-P305+P351+P338-P308+P311-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405	UN#:	3429
Hazard Statements:	H301+H311+H331-H315-H319-H370-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 87-63-8 ]

* 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 [ 87-63-8 ]
Downstream synthetic route of [ 87-63-8 ]

[ 87-63-8 ] Synthesis Path-Upstream 1~1

1
[ 140-89-6 ]
[ 87-63-8 ]
[ 2268-77-1 ]

Reference： [1] ChemMedChem, 2018, vol. 13, # 1, p. 37 - 47

[ 87-63-8 ] Synthesis Path-Downstream 1~3

1
[ 87-63-8 ]
[ 5100-98-1 ]

Reference： [1]Tetrahedron,1965,vol. 21,p. 3289 - 3296
[2]Tetrahedron Letters,1988,vol. 29,p. 885 - 888

2
[ 87-63-8 ]
[ 37435-12-4 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 3177 - 3180
[2]Liebigs Annalen der Chemie,1980,p. 908 - 927

3
[ 397308-78-0 ]
[ 87-63-8 ]
N-(2-chloro-6-methylphenyl)-4-hydroxy-2-(methylthio)pyrimidine-5-carboxamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
48%	With phosphorus trichloride; In toluene; at 100.0℃; for 72h;	To a stirred solution of 9 <strong>[397308-78-0]4-hydroxy-2-(methylthio)pyrimidine-5-carboxylic acid</strong> (5 g, 26.88 mmol, 1.0 eq) in 24 toluene (100 mL) were added 279 2-chloro-6-methylaniline (3.8 g, 26.88 mmol, 1 eq) and 91 PCl3 (25 mL). The reaction mixture was allowed to stir at 100 C. for 72 h. Progress of reaction was monitored by LCMS. After consumption of starting material, solvent was removed under reduced pressure, residue was diluted with diethyl ether (100 mL) and MeOH (10 mL) stirred at rt for 10 min then filtered off and dried under vacuum to obtain 280 N-(2-chloro-6-methylphenyl)-4-hydroxy-2-(methylthio)pyrimidine-5-carboxamide (4 g, 48%). (0405) LCMS: 310 [M+1]+

Reference： [1]Patent: US2019/106436,2019,A1 .Location in patent: Paragraph 0403-0405

Recommend Products

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Isomers

Technical Information

? Alkyl Halide Occurrence ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chan-Lam Coupling Reaction ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Hiyama Cross-Coupling Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Leuckart-Wallach Reaction ? Mannich Reaction ? Petasis Reaction ? Preparation of Alkylbenzene ? Preparation of Amines ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Specialized Acylation Reagents-Vilsmeier Reagent ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Ugi Reaction ? Vilsmeier-Haack Reaction

Historical Records

Pharmaceutical Intermediates of
[ 87-63-8 ]

Dasatinib Related Intermediates

[ 302964-24-5 ]

2-Amino-N-(2-chloro-6-methylphenyl)thiazole-5-carboxamide

[ 32955-21-8 ]

Ethyl 2-aminothiazole-5-carboxylate

[ 302964-02-9 ]

2-Boc-Aminothiazole-5-carboxylic acid

[ 302964-20-1 ]

tert-Butyl (5-(chlorocarbonyl)thiazol-2-yl)carbamate

[ 1749-68-4 ]

6-Chloro-2-methylpyrimidin-4-amine

Related Functional Groups of
[ 87-63-8 ]

Aryls

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2-Chloro-5-methylaniline

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[ 861519-29-1 ]

5-Chloro-4-methylbenzene-1,3-diamine

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[ 17601-75-1 ]

2,4-Dichloro-5-methylaniline

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[ 108047-39-8 ]

2-(Aminomethyl)-4-chloroaniline

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[ 20782-94-9 ]

4-Chloro-2,5-dimethylaniline

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Chlorides

[ 95-81-8 ]

2-Chloro-5-methylaniline

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[ 861519-29-1 ]

5-Chloro-4-methylbenzene-1,3-diamine

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[ 17601-75-1 ]

2,4-Dichloro-5-methylaniline

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[ 108047-39-8 ]

2-(Aminomethyl)-4-chloroaniline

Similarity: 0.86

[ 20782-94-9 ]

4-Chloro-2,5-dimethylaniline

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Amines

[ 95-81-8 ]

2-Chloro-5-methylaniline

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[ 861519-29-1 ]

5-Chloro-4-methylbenzene-1,3-diamine

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[ 17601-75-1 ]

2,4-Dichloro-5-methylaniline

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[ 108047-39-8 ]

2-(Aminomethyl)-4-chloroaniline

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[ 20782-94-9 ]

4-Chloro-2,5-dimethylaniline

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Code	Phrase
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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
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
P306	IF ON CLOTHING:
P307	IF exposed:
P308	IF exposed or concerned:
P309	IF exposed or if you feel unwell:
P310	Immediately call a POISON CENTER or doctor/physician.
P311	Call a POISON CENTER or doctor/physician.
P312	Call a POISON CENTER or doctor/physician if you feel unwell.
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P314	Get medical advice/attention if you feel unwell.
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P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
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P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
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P338	Remove contact lenses, if present and easy to do. Continue rinsing.
P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
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P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
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P373	DO NOT fight fire when fire reaches explosives.
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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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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.
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P308 + P313	IF exposed or concerned: Get medical advice/attention.
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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.
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P402 + P404	Store in a dry place. Store in a closed container.
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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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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
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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
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H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
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H310	Fatal in contact with skin
H311	Toxic in contact with skin
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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. 87-63-8 ] {[proInfo.proName]}

Quality Control of [ 87-63-8 ]

Related Doc. of [ 87-63-8 ]

Product Details of [ 87-63-8 ]

Calculated chemistry of [ 87-63-8 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 87-63-8 ]

Application In Synthesis of [ 87-63-8 ]

[ 87-63-8 ] Synthesis Path-Upstream 1~1

[ 87-63-8 ] Synthesis Path-Downstream 1~3

Technical Information

Pharmaceutical Intermediates of [ 87-63-8 ]

Dasatinib Related Intermediates

Related Functional Groups of [ 87-63-8 ]

Aryls

Chlorides

Amines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Pharmaceutical Intermediates of
[ 87-63-8 ]

Related Functional Groups of
[ 87-63-8 ]