[ CAS No. 628-20-6 ] {[proInfo.proName]}

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Quality Control of [ 628-20-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 628-20-6 ]

SDS Specification

Alternatived Products of [ 628-20-6 ]

Product Details of [ 628-20-6 ]

CAS No. :	628-20-6	MDL No. :	MFCD00001972
Formula :	C₄H₆ClN	Boiling Point :	-
Linear Structure Formula :	Cl(CH₂)₃CN	InChI Key :	ZFCFBWSVQWGOJJ-UHFFFAOYSA-N
M.W :	103.55	Pubchem ID :	12336
Synonyms :

Calculated chemistry of [ 628-20-6 ] Expand+

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	25.89
TPSA :	23.79 ?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) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.3
Log Po/w (XLOGP3) :	0.56
Log Po/w (WLOGP) :	1.53
Log Po/w (MLOGP) :	1.01
Log Po/w (SILICOS-IT) :	1.23
Consensus Log Po/w :	1.13

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.7
Solubility :	20.5 mg/ml ; 0.198 mol/l
Class :	Very soluble
Log S (Ali) :	-0.63
Solubility :	24.2 mg/ml ; 0.233 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.72
Solubility :	1.96 mg/ml ; 0.0189 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.99

Safety of [ 628-20-6 ]

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	3276
Hazard Statements:	H227-H301	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 628-20-6 ]

* 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 [ 628-20-6 ]
Downstream synthetic route of [ 628-20-6 ]

[ 628-20-6 ] Synthesis Path-Upstream 1~1

1
[ 67-56-1 ]
[ 628-20-6 ]
[ 77570-15-1 ]

Reference： [1] Tetrahedron, 2007, vol. 63, # 7, p. 1644 - 1653
[2] Chemical Communications, 2009, # 48, p. 7503 - 7505
[3] Journal of Medicinal Chemistry, 1991, vol. 34, # 8, p. 2468 - 2473
[4] Patent: WO2016/131098, 2016, A1, . Location in patent: Page/Page column 126

[ 628-20-6 ] Synthesis Path-Downstream 1~4

1
[ 628-20-6 ]
[ 51304-61-1 ]
[ 78-93-3 ]
[ 135964-59-9 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium iodide; potassium carbonate; In ethyl acetate;	1) A mixture of <strong>[51304-61-1]4-(4-chlorophenyl)-1,2,3,6-tetrahydropyridine hydrochloride</strong> (11.5 g), 4-chlorobutyronitrile (5.7 g), sodium iodide (7.5 g), potassium carbonate (13.8 g) and 2-butanone (100 ml) was stirred under reflux for 8 hours. After filtration and evaporation of the filtrate, the crude residue was dissolved in ethyl acetate, washed with brine, dried over magnesium sulfate and evaporated to give an oil (15.6 g). The oil was chromatographed on silica gel (450 g) to afford crystals of 4-[4-[4-chlorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]butyronitrile (13.0g). mp: 71-73 C. IR (Nujol): 2900, 1490, 1400 cm-1 NMR (CDCl3, δ): 1.84-1.97 (2H, m), 2.43-2.65 (6H, m), 2.70 (2H, t, J=5Hz), 3.17 (2H, t, J=5Hz), 6.02-6.09 (1H, m), 7.27-7.34 (4H, m)

Reference： [1]Patent: US5264438,1993,A

2
[ 628-20-6 ]
[ 105-36-2 ]
[ 7149-18-0 ]
pyrrolidin-2-ylideneacetic acid ethyl ester [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2012,vol. 77,p. 1560 - 1565
[2]Synthesis,2012,vol. 44,p. 1809 - 1817

3
[ 628-20-6 ]
[ 5847-59-6 ]
4-(2-bromo-4-nitrophenoxy)butanenitrile [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
77%	With potassium carbonate; In N,N-dimethyl-formamide; at 65℃; for 2h;	To a solution of <strong>[5847-59-6]2-bromo-4-nitrophenol</strong> (100 g, 0.46 mol) and potassium carbonate (190 g, 1.37 mol) in DMF (1.20 L) was added 4-chlorobutanenitrile (52.1 mL, 550 mmol) and heated at 65 C for 2 h. Ice water was added and the mixture was extracted with ethyl acetate. The organic layer was separated and washed with water and brine, dried over anhydrous sodium sulphate, concentrated and purified by columnchromatography (silica gel, 1:1 ethyl acetate in petroleum ether) to obtain the title compound. Yield: 101 g (77 %); 1H NMR (300 MHz, DMSO-d6): O 2.06-2.17 (m, 2H, -CH2), 2.69 (t, J = 6.0 Hz, 2H, CH2), 4.28 (t, J = 6.0 Hz, 2H, -OCH2), 7.35 (d, J = 9.3 Hz, 1H, Ar), 8.26 (dd, J = 2.7 Hz, 9.3 Hz, 1 H, Ar), 8.43 (d, J = 2.7 Hz, 1 H, Ar); MS: mlz 285.0 (M).

Reference： [1]Patent: WO2015/49629,2015,A1 .Location in patent: Page/Page column 130; 131

4
[ 628-20-6 ]
[ 13519-75-0 ]
C₁₂H₁₅ClN₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; potassium iodide; In N,N-dimethyl-formamide; at 110℃; for 6.5h;	General procedure: A solution of the corresponding ω-halonitrile (2.5 mmol) in dimethylformamide (0.5 ml)was added over 1.5 h to a mixture of the arylamine (5 mmol), K2CO3 (345.5 mg, 2.5 mmol)and KI (830 mg, 5 mmol) in dimethylformamide (3 ml) for compounds 1 or dimethylformamide(0.6 ml) and dimethoxyethane (2.4 ml) for compounds 4. The mixture wasstirred at the indicated temperature for 5 h. After completion of the reaction, as indicatedby TLC, the mixture was diluted with ethyl ether (50 ml) and water (10 ml). The aqueousphase was separated and additionally extracted once with ethyl ether (30 ml). The combinedorganic layers were washed with water, dried over anhydrous sodium sulfate andfiltered. The filtrate was evaporated in vacuo and the resulting crude material was dissolvedin tetrahydrofuran and treated with 1M borane/THF (30 ml). The solution was refluxedfor 2 h, cooled and treated with methanol. The solvent was then evaporated in vacuo.The residue was refluxed with 10% hydrochloric acid (30 ml) for 2 h, filtered and madealkaline with 10% aqueous sodium hydroxide. The alkaline mixture was extracted withethyl acetate (4 × 20 ml). The organic phase was washed with water (5 ml), dried oversodium sulfate and filtered. The solvent was evaporated in vacuo and the crude product waspurified by column chromatography (silica gel, dichloromethane:methanol:isopropylamine10:1:0.1).

Reference： [1]Organic Preparations and Procedures International,2014,vol. 46,p. 444 - 452

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Isomers

Technical Information

? Alkyl Halide Occurrence ? Blaise Reaction ? Catalytic Hydrogenation ? Complex Metal Hydride Reductions ? General Reactivity ? Grignard Reaction ? Heat of Combustion ? Hiyama Cross-Coupling Reaction ? Hydride Reductions ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Preparation of Aldehydes and Ketones ? Preparation of Amines ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Ritter Reaction ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Thorpe-Ziegler Reaction

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[ 628-20-6 ]

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Response
Code	Phrase
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P342	If experiencing respiratory symptoms:
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P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
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P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
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P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
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H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
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[ CAS No. 628-20-6 ] {[proInfo.proName]}

Quality Control of [ 628-20-6 ]

Related Doc. of [ 628-20-6 ]

Product Details of [ 628-20-6 ]

Calculated chemistry of [ 628-20-6 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 628-20-6 ]

Application In Synthesis of [ 628-20-6 ]

[ 628-20-6 ] Synthesis Path-Upstream 1~1

[ 628-20-6 ] Synthesis Path-Downstream 1~4

Technical Information

Related Functional Groups of [ 628-20-6 ]

Aliphatic Chain Hydrocarbons

Chlorides

Nitriles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 628-20-6 ]