[ CAS No. 18368-63-3 ] {[proInfo.proName]}

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2D 3D

Structure of 18368-63-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 18368-63-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 18368-63-3 ]

SDS Specification

Alternatived Products of [ 18368-63-3 ]

Product Details of [ 18368-63-3 ]

CAS No. :	18368-63-3	MDL No. :	MFCD00006245
Formula :	C₆H₆ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GXZDYRYYNXYPMQ-UHFFFAOYSA-N
M.W :	127.57	Pubchem ID :	87601
Synonyms :

Calculated chemistry of [ 18368-63-3 ] Expand+

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.21
TPSA :	12.89 ?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) :	-5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	2.15
Log Po/w (WLOGP) :	2.04
Log Po/w (MLOGP) :	1.41
Log Po/w (SILICOS-IT) :	2.5
Consensus Log Po/w :	2.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.54
Solubility :	0.368 mg/ml ; 0.00288 mol/l
Class :	Soluble
Log S (Ali) :	-2.05
Solubility :	1.13 mg/ml ; 0.00885 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.99
Solubility :	0.131 mg/ml ; 0.00103 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.35

Safety of [ 18368-63-3 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H227-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 18368-63-3 ]

* 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 [ 18368-63-3 ]
Downstream synthetic route of [ 18368-63-3 ]

[ 18368-63-3 ] Synthesis Path-Upstream 1~3

1
[ 18368-63-3 ]
[ 616-38-6 ]
[ 161807-18-7 ]

Reference： [1] Journal of the American Chemical Society, 2010, vol. 132, # 41, p. 14391 - 14393
[2] Patent: WO2013/134562, 2013, A1, . Location in patent: Paragraph 00202

2
[ 18368-63-3 ]
[ 161807-18-7 ]

Reference： [1] Journal of Organic Chemistry, 2001, vol. 66, # 20, p. 6595 - 6603
[2] Tetrahedron, 1995, vol. 51, # 5, p. 1337 - 1344

3
[ 18368-63-3 ]
[ 1337532-29-2 ]

Reference： [1] ACS Medicinal Chemistry Letters, 2013, vol. 4, # 10, p. 964 - 968

Yield	Reaction Conditions	Operation in experiment
		To a stirred a solution of diisopropylamine (5.3 mL, 37.6 mmol) in anhydrous THF (100 mL) mixture was added at -78 C n-butyllithium (13.8 mL, 34.4 mmol, 2.5 M solution in hexanes) dropwise. The resulting mixture was stirred for 1 hr at -78 C before 2-chloro-6-methylpyridine (3.4 mL, 31.3 mmol) and tetramethylethylenediamine (4.7 mL, 31.3 mmol) were added. The reaction mixture was then allowed to warm to 0 C over 2 hrs. The reaction mixture was re-cooled to -78 C before dimethyl carbonate (7.9 mL, 93.9 mmol) was added and the resulting solution was allowed to warm slowly to room temperature overnight. Reaction was quenched with the addition of saturated aq. ammonium chloride and extracted with EtOAc. The combined organic extracts were washed further with water and brine, dried (Na2S04), filtered and and the filtrate concentrated in vacuo. The residue thus obtained was purified on silica gel eluting with a solvent gradient of 0 to 50% EtOAc in hexanes to afford methyl 2-(6-chloropyridin-2-yl)acetate.

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Isomers

Technical Information

? Alkyl Halide Occurrence ? General Reactivity ? Grignard Reaction ? Hiyama Cross-Coupling Reaction ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Preparation of Amines ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling

Historical Records

Related Functional Groups of
[ 18368-63-3 ]

Chlorides

[ 72093-13-1 ]

6-Chloro-2,3-dimethylpyridine

Similarity: 0.89

[ 33252-29-8 ]

6-Chloropicolinonitrile

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[ 1557921-62-6 ]

(6-Chloropyridin-2-yl)methanamine dihydrochloride

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[ 33674-97-4 ]

(6-Chloropyridin-2-yl)methanol

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[ 54087-03-5 ]

6-Chloropicolinaldehyde

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Related Parent Nucleus of
[ 18368-63-3 ]

Pyridines

[ 72093-13-1 ]

6-Chloro-2,3-dimethylpyridine

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[ 33252-29-8 ]

6-Chloropicolinonitrile

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[ 1557921-62-6 ]

(6-Chloropyridin-2-yl)methanamine dihydrochloride

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[ 33674-97-4 ]

(6-Chloropyridin-2-yl)methanol

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[ 54087-03-5 ]

6-Chloropicolinaldehyde

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P320
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P321
P322
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P378
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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.
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.
Storage
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P401
P402	Store in a dry place.
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P411
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P413
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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.
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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.
P411 + P235	Keep cool.
Disposal
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P501	Dispose of contents/container to ...
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H200	Unstable explosive
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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
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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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H411	Toxic to aquatic life with long-lasting effects
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H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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[ CAS No. 18368-63-3 ] {[proInfo.proName]}

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