[ CAS No. 66909-38-4 ] {[proInfo.proName]}

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2D 3D

Structure of 66909-38-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 66909-38-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 66909-38-4 ]

SDS Specification

Alternatived Products of [ 66909-38-4 ]

Product Details of [ 66909-38-4 ]

CAS No. :	66909-38-4	MDL No. :	MFCD03427661
Formula :	C₆H₇ClN₂	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PLSMBLIGZJWLEJ-UHFFFAOYSA-N
M.W :	142.59	Pubchem ID :	2734425
Synonyms :

Calculated chemistry of [ 66909-38-4 ] Expand+

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.62
TPSA :	38.91 ?2

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) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.46
Log Po/w (XLOGP3) :	1.5
Log Po/w (WLOGP) :	1.63
Log Po/w (MLOGP) :	0.75
Log Po/w (SILICOS-IT) :	1.74
Consensus Log Po/w :	1.42

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.16
Solubility :	0.981 mg/ml ; 0.00688 mol/l
Class :	Soluble
Log S (Ali) :	-1.92
Solubility :	1.7 mg/ml ; 0.0119 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.64
Solubility :	0.324 mg/ml ; 0.00227 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.64

Safety of [ 66909-38-4 ]

Signal Word:	Danger	Class:
Precautionary Statements:	P264-P270-P280-P301+P312-P305+P351+P338-P310-P330-P501	UN#:
Hazard Statements:	H302-H318	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 66909-38-4 ]

* 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 [ 66909-38-4 ]
Downstream synthetic route of [ 66909-38-4 ]

[ 66909-38-4 ] Synthesis Path-Upstream 1~1

1
[ 66909-38-4 ]
[ 889944-76-7 ]

Reference： [1] Patent: WO2003/93245, 2003, A1, . Location in patent: Page/Page column 204-205

[ 66909-38-4 ] Synthesis Path-Downstream 1~1

1
[ 885693-20-9 ]
[ 66909-38-4 ]
tert-butyl 5-amino-4-methyl-5',6'-dihydro-[2,3'-dipyridyl]-1'(2'H)-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
34%	With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; caesium carbonate; In 1,4-dioxane; water; for 16h;Reflux; Inert atmosphere;	Compound 6-chloro-4-methylpyridin-3-amine la (568 mg, 4.0 mmol), <strong>[885693-20-9]tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydropyridine-1(2H)-carboxylate</strong> (1.22 g, 4.0 mmol), cesium carbonate (3.8 g, 12 mmol), [1,1'-bis(diphenylphosphine)ferrocene]palladium dichloride dichloromethane adduct (146 mg, 0.2 mmol), 1,4-dioxane (30 mL), and water (7 mL) were mixed, degassed, and heated to reflux under nitrogen for 16 hrs. The mixture was cooled to room temperature and concentrated to remove solvent under reduced pressure. The residue was purified by column chromatography on silica gel (petroleum ether/ethyl acetate = 20/1 to 2/1) to produce the target compound tert-butyl 5-amino-4-methyl-5',6'-dihydro-[2,3'-dipyridyl]-1'(2'H)-carboxylate 1b (401 mg, yellow oil), yield: 34percent. MS m/z (ESI):290[M+1]

Reference： [1]Patent: EP3409672,2018,A1 .Location in patent: Paragraph 0052; 0053

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Isomers

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 ? Petasis Reaction ? Preparation of Amines ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Specialized Acylation Reagents-Vilsmeier Reagent ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Ugi Reaction

Historical Records

Related Functional Groups of
[ 66909-38-4 ]

Chlorides

[ 38186-82-2 ]

6-Chloro-5-methylpyridin-3-amine

Similarity: 0.94

[ 129432-25-3 ]

2,6-Dichloro-4-methylpyridin-3-amine

Similarity: 0.80

[ 18368-76-8 ]

2-Chloro 3-methylpyridine

Similarity: 0.80

[ 1228957-10-5 ]

2-Chloroisonicotinaldehyde hydrate(contain dehydrate aldehyde)

Similarity: 0.79

[ 101066-61-9 ]

2-Chloroisonicotinaldehyde

Similarity: 0.79

Amines

[ 38186-82-2 ]

6-Chloro-5-methylpyridin-3-amine

Similarity: 0.94

[ 129432-25-3 ]

2,6-Dichloro-4-methylpyridin-3-amine

Similarity: 0.80

[ 89182-17-2 ]

6-Chloro-3,4-pyridinediamine

Similarity: 0.77

[ 51564-92-2 ]

6-Chloro-4-methylpyridin-2-amine

Similarity: 0.75

[ 14432-12-3 ]

4-Amino-2-chloropyridine

Similarity: 0.75

Related Parent Nucleus of
[ 66909-38-4 ]

Pyridines

[ 38186-82-2 ]

6-Chloro-5-methylpyridin-3-amine

Similarity: 0.94

[ 129432-25-3 ]

2,6-Dichloro-4-methylpyridin-3-amine

Similarity: 0.80

[ 18368-76-8 ]

2-Chloro 3-methylpyridine

Similarity: 0.80

[ 1228957-10-5 ]

2-Chloroisonicotinaldehyde hydrate(contain dehydrate aldehyde)

Similarity: 0.79

[ 101066-61-9 ]

2-Chloroisonicotinaldehyde

Similarity: 0.79

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Precautionary Statements-General
Code	Phrase
P101	If medical advice is needed,have product container or label at hand.
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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.
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P230	Keep wetted
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P233	Keep container tightly closed.
P234	Keep only in original container.
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P262	Do not get in eyes, on skin, or on clothing.
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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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P306	IF ON CLOTHING:
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P315	Get immediate medical advice/attention.
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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P334	Immerse in cool water/wrap n wet bandages.
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P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
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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.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
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P363	Wash contaminated clothing before reuse.
P370	In case of fire:
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P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
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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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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.
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P401
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P402 + P404	Store in a dry place. Store in a closed container.
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P403 + P235	Store in a well-ventilated place. Keep cool.
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P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
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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
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H242	Heating may cause a fire
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Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
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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. 66909-38-4 ] {[proInfo.proName]}

Quality Control of [ 66909-38-4 ]

Related Doc. of [ 66909-38-4 ]

Product Details of [ 66909-38-4 ]

Calculated chemistry of [ 66909-38-4 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 66909-38-4 ]

Application In Synthesis of [ 66909-38-4 ]

[ 66909-38-4 ] Synthesis Path-Upstream 1~1

[ 66909-38-4 ] Synthesis Path-Downstream 1~1

Technical Information

Related Functional Groups of [ 66909-38-4 ]

Chlorides

Amines

Related Parent Nucleus of [ 66909-38-4 ]

Pyridines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 66909-38-4 ]

Related Parent Nucleus of
[ 66909-38-4 ]