[ CAS No. 62266-81-3 ]

Name: 62266-81-3|6-Chlorobenzo[d]thiazol-2(3H)-one|98%
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SKU: A177817
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Quality Control of [ 62266-81-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 62266-81-3 ]

SDS Specification

Alternatived Products of [ 62266-81-3 ]

Product Details of [ 62266-81-3 ]

CAS No. :	62266-81-3	MDL No. :	MFCD07783782
Formula :	C₇H₄ClNOS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PUQHEPFUBPHTCG-UHFFFAOYSA-N
M.W :	185.63 g/mol	Pubchem ID :	188443
Synonyms :

Calculated chemistry of [ 62266-81-3 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.46
TPSA :	61.1 Å²

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) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	2.39
Log Po/w (WLOGP) :	2.24
Log Po/w (MLOGP) :	1.91
Log Po/w (SILICOS-IT) :	3.93
Consensus Log Po/w :	2.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.1
Solubility :	0.147 mg/ml ; 0.000791 mol/l
Class :	Soluble
Log S (Ali) :	-3.31
Solubility :	0.09 mg/ml ; 0.000485 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.49
Solubility :	0.0595 mg/ml ; 0.000321 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

Safety of [ 62266-81-3 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 62266-81-3 ]

* 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 [ 62266-81-3 ]
Downstream synthetic route of [ 62266-81-3 ]

[ 62266-81-3 ] Synthesis Path-Upstream 1~4

1
[ 70292-67-0 ]
[ 62266-81-3 ]

Reference： [1] Patent: US4353919, 1982, A,
[2] Journal of the Chemical Society, 1935, p. 1755,1760

2
[ 3622-23-9 ]
[ 62266-81-3 ]

Reference： [1] Farmaco, Edizione Scientifica, 1977, vol. 32, p. 348 - 354
[2] Patent: US4353919, 1982, A,

3
[ 22001-51-0 ]
[ 62266-81-3 ]

Reference： [1] Journal of the Chemical Society, 1935, p. 1755,1760

4
[ 95-24-9 ]
[ 62266-81-3 ]

Reference： [1] Farmaco, Edizione Scientifica, 1977, vol. 32, p. 348 - 354

[ 62266-81-3 ] Synthesis Path-Downstream 1~19

1
[ 62266-81-3 ]
[ 77-78-1 ]
[ 63754-98-3 ]

Reference： [1]Journal of the Chemical Society,1935,p. 1755,1760

2
[ 70292-67-0 ]
[ 62266-81-3 ]

Yield	Reaction Conditions	Operation in experiment
56%	With hydrogenchloride;	EXAMPLE 6 6-Chloro-2(3H)-benzothiazolone Prepared analogous to Example 5 from 6-chloro-2-ethoxy-benzothiazole and concentrated hydrochloric acid with a yield of 56% of theory. M.p.: 212-213 C. (toluene) C7 H4 ClNOS (185.63)-- Calc.: C-45.29%; H-2.17%; Cl-19.10%; N-7.55%; S-17.27%. Found: C-45.40%; H-2.23%; Cl-19.00%; N-7.63%; S-17.36%.

Reference： [1]Patent: US4353919,1982,A
[2]Journal of the Chemical Society,1935,p. 1755,1760

3
[ 3622-23-9 ]
[ 62266-81-3 ]

Yield	Reaction Conditions	Operation in experiment
	In water; pyrographite; toluene;	EXAMPLE 8 6-Chloro-2(3H)-benzothiazolone 4.081 gm (0.02 mol) of 2,6-dichloro-benzothiazole were refluxed for 4 hours in 100 ml of a mixture of equal parts of ethanol and concentrated hydrochloric acid. After distilling the reaction mixture with 100 ml of water, the resulting precipitate was filtered off and washed thoroughly with water. For further purification the precipitate was taken up in aqueous 10% sodium hydroxide, the solution was filtered, and the filtrate was extracted twice with 100 ml each of ether. The aqueous phase was acidified with hydrochloric acid, and the resulting precipitate was collected by suction filtration, washed with water and recrystallized once from ethanol and once from toluene, each time in the presence of activated charcoal. 3.1 gm (83% of theory) of crystals with a melting point of 212-213 C. were obtained. According to mixed melting point determination, elemental analysis, and thin-layer chromatography, the product was identical to the product obtained in Example 6.

Reference： [1]Farmaco, Edizione Scientifica,1977,vol. 32,p. 348 - 354
[2]Patent: US4353919,1982,A

5
[ 62266-81-3 ]
MeHal [ No CAS ]
[ 63754-98-3 ]