[ CAS No. 942199-56-6 ] {[proInfo.proName]}

Name: 942199-56-6|2-Chloro-5-cyanobenzene-1-sulfonyl chloride|96%
Brand: Ambeed
SKU: A395864
Price: 29.0 USD
Availability: InStock
Rating: 96 (27 reviews)

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Excepted Quantity	USD 0.00
Limited Quantity	USD 15-60
Inaccessible (Haz class 6.1), Domestic	USD 80+
Inaccessible (Haz class 6.1), International	USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic	USD 100+
Accessible (Haz class 3, 4, 5 or 8), International	USD 200+

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3d Animation Molecule Structure of 942199-56-6

Structure of 942199-56-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 942199-56-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 942199-56-6 ]

SDS Specification

Alternatived Products of [ 942199-56-6 ]

Product Details of [ 942199-56-6 ]

CAS No. :	942199-56-6	MDL No. :	MFCD18392427
Formula :	C₇H₃Cl₂NO₂S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IUVMCIXSPYERDI-UHFFFAOYSA-N
M.W :	236.08	Pubchem ID :	53301994
Synonyms :

Calculated chemistry of [ 942199-56-6 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.25
TPSA :	66.31 Å²

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 :	No
Log Kp (skin permeation) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.84
Log Po/w (XLOGP3) :	2.29
Log Po/w (WLOGP) :	3.22
Log Po/w (MLOGP) :	1.47
Log Po/w (SILICOS-IT) :	1.96
Consensus Log Po/w :	2.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.02
Solubility :	0.224 mg/ml ; 0.000951 mol/l
Class :	Soluble
Log S (Ali) :	-3.32
Solubility :	0.113 mg/ml ; 0.000479 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.65
Solubility :	0.0531 mg/ml ; 0.000225 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.27

Safety of [ 942199-56-6 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 942199-56-6 ]

* 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 [ 942199-56-6 ]
Downstream synthetic route of [ 942199-56-6 ]

[ 942199-56-6 ] Synthesis Path-Upstream 1~3

1
[ 623-03-0 ]
[ 942199-56-6 ]

Reference： [1] RSC Advances, 2016, vol. 6, # 27, p. 23038 - 23047

2
[ 939-80-0 ]
[ 942199-56-6 ]

Reference： [1] RSC Advances, 2016, vol. 6, # 27, p. 23038 - 23047

3
[ 53312-79-1 ]
[ 942199-56-6 ]

Reference： [1] RSC Advances, 2016, vol. 6, # 27, p. 23038 - 23047

[ 942199-56-6 ] Synthesis Path-Downstream 1~21

2
[ 942199-56-6 ]
[ 84558-03-2 ]
[ 1067904-09-9 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2008,vol. 18,p. 4682 - 4687

3
[ 942199-56-6 ]
[ 73874-95-0 ]
[ 1334523-89-5 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In tetrahydrofuran; at 20℃; for 1.0h;	<strong>[942199-56-6]2-Chloro-5-cyanobenzene-1-sulfonyl chloride</strong> (8.00 g) was dissolved in 100 ml THF and N-BOC-4-aminopiperidine (5.79 g) was added. Slowly 6 equiv. of K2CO3 was added and the mixture stirred 1 hour at room temperature. 3,5-dichlorophenol (11.06 g) and 18-Crown-6 (4.66 g) were added and the reaction stirred 4 days at reflux (75° C.). The mixture was cooled and vacuum filtered, the filtrate concentrated in vacuo, redissolved in methylene chloride, partitioned with water and the aqueous layer extracted three times with methlyene chloride. The combined organic layers were washed with saturated sodium bicarbonate, water, brine and dried over MgSO4. The filtrate was concentrated in vacuo, triturated with methylene chloride/diisopropyl ether and vacuum filtered to afford a yellow powder. The powder was recrystallized in MeOH to afford the product as a white powder (14.50 g, 87.3percent).

Reference： [1]Patent: US2011/230487,2011,A1 .Location in patent: Page/Page column 36

4
[ 942199-56-6 ]
[ 1334523-34-0 ]

Reference： [1]Patent: US2011/230487,2011,A1

5
[ 942199-56-6 ]
[ 1334523-88-4 ]

Reference： [1]Patent: US2011/230487,2011,A1

6
[ 942199-56-6 ]
[ 1334523-35-1 ]

Reference： [1]Patent: US2011/230487,2011,A1

7
[ 942199-56-6 ]
[ 1334523-55-5 ]

Reference： [1]Patent: US2011/230487,2011,A1
[2]Patent: US2011/230487,2011,A1

8
[ 942199-56-6 ]
[ 1334523-64-6 ]

Reference： [1]Patent: US2011/230487,2011,A1

9
[ 942199-56-6 ]
[ 1334523-87-3 ]

Reference： [1]Patent: US2011/230487,2011,A1

10
None [ No CAS ]
[ 942199-56-6 ]

Yield	Reaction Conditions	Operation in experiment
72.9%		The aniline product was ground in a mortar and pestle and dissolved in a mixture of 11 parts HCl and 4 parts acetic acid. In a separate vessel, 50 parts acetic acid was stirred with SO2 gas until saturation (confirmed by weight). The HCl:acetic acid:aniline mixture was placed in a dry ice/ethanol bath at 10° C. Sodium nitrite (1.1 eq.) was dissolved in a minimal amount of water and added dropwise to the HCl:acetic acid:aniline mixture without allowing the temperature to rise above about -5° C. The resulting mixture was stirred 45 minutes to form the diazonium ion. Copper (I) chloride (0.1 eq.) and copper (II) chloride (0.25 eq.) were added to the SO2/acetic acid solution and stirred 30 minutes and cooled in an ice bath to 10° C. The diazonium mixture was added in portions to the copper (I)/copper (II) chloride suspension, maintaining a temperature of 30° C. or lower. Once fully combined, the mixture was stirred until gas evolution ceased, forming a dark green solution. The mixture was then poured into 200 parts ice water slowly with stirring until the ice melted. The resulting white precipitate was collected by vacuum filitration and washed with water (72.9percent yield).

Reference： [1]Patent: US2011/230487,2011,A1 .Location in patent: Page/Page column 35

11
[ 623-03-0 ]
[ 942199-56-6 ]