[ CAS No. 1849-73-6 ] {[proInfo.proName]}

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2D 3D

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Quality Control of [ 1849-73-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1849-73-6 ]

SDS Specification

Alternatived Products of [ 1849-73-6 ]

Product Details of [ 1849-73-6 ]

CAS No. :	1849-73-6	MDL No. :	MFCD11656576
Formula :	C₇H₄ClNS₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VPDPFMGWDPYVEK-UHFFFAOYSA-N
M.W :	201.70	Pubchem ID :	11171663
Synonyms :

Calculated chemistry of [ 1849-73-6 ] Expand+

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.02
TPSA :	76.12 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	2.91
Log Po/w (WLOGP) :	3.61
Log Po/w (MLOGP) :	2.02
Log Po/w (SILICOS-IT) :	5.38
Consensus Log Po/w :	3.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.53
Solubility :	0.0596 mg/ml ; 0.000296 mol/l
Class :	Soluble
Log S (Ali) :	-4.17
Solubility :	0.0137 mg/ml ; 0.0000677 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.7
Solubility :	0.0402 mg/ml ; 0.000199 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.43

Safety of [ 1849-73-6 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 1849-73-6 ]

* 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.

Downstream synthetic route of [ 1849-73-6 ]

[ 1849-73-6 ] Synthesis Path-Downstream 1~12

1
[ 1849-73-6 ]
[ 74-88-4 ]
[ 2942-18-9 ]

Reference： [1]Gazzetta Chimica Italiana,1965,vol. 95,p. 490 - 498
[2]Journal of Photochemistry and Photobiology B: Biology,2011,vol. 103,p. 215 - 221

2
[ 1849-73-6 ]
[ 2942-23-6 ]

Yield	Reaction Conditions	Operation in experiment
94%		General procedure: A mixture of the 2-mercaptobenzo[d]thiazole (>1 g, 1 equiv) and sul-furyl chloride (10 equiv) was stirred at 20?25 °C for 15 min. Next, H 2 O(2 equiv) was added and the mixture was stirred at 20?25 °C for anadditional 3 h. A sample was taken, quenched with MeCN/H 2 O (2:1)and analyzed by HPLC. After completion of the reaction, the mixturewas diluted with MeCN (5 volumes) and slowly quenched with H 2 O(20 volumes). The product precipitated from the aqueous solution.The solid was collected and washed with H 2 O. Drying under vacuumafforded the pure product. In the case of the liquid product 2-chloro-benzo[d]thiazole (13), the reaction mixture was extracted withEtOAc. The organic layer was then dried and concentrated to affordthe product as an oil.

Reference： [1]Synthesis,2018,vol. 50,p. 2027 - 2032
[2]Journal of Heterocyclic Chemistry,2005,vol. 42,p. 727 - 730
[3]Gazzetta Chimica Italiana,1965,vol. 95,p. 490 - 498

Yield	Reaction Conditions	Operation in experiment
100%	In ethanol;Reflux;	General procedure: a) 6-Fluoro-benzooxazole-2-thiol (1a) 2-amino-5-fluoro-phenol (10 g, 79 mmol) is placed in the presence of potassium O-ethylcarbonodithioate (27.7 g, 173 mmol) in 100 mL of ethanol at reflux overnight. After reduction to dryness the residue is triturated in a solution of HCl 1N, filtered and then rinsed with HCl 1N. After drying under vacuum, 13.8 g of a brown solid is isolated (quantitative yield).
	In N,N-dimethyl-formamide; at 120℃; for 4h;Inert atmosphere;	General procedure: Into a solution of 2-bromo-5-(trifluoromethyl)aniline (1.5 g, 6.25 mmol, 1.00 equiv) in N,N-dimethylformamide (10.0 mL) was added ethoxy(potassiosulfanyl)methanethione (2.2 g, 13.72 mmol, 2.20 equiv) under nitrogen. The resulting mixture was heated for 4 h at 120°C in an oil bath. After cooled down, water (70.0 mL) and hydrogen chloride (15.0 mL, 1 mol L) were added. The solid was collected by filtration, dissolved in ethyl acetate and dried over anhydrous sodium sulfate. Filtration and evaporation of the solvent afforded the title compound, as a gray white solid. MS m/z [M+H]+(ESI): 236

4
[ 28563-38-4 ]
[ 608-27-5 ]
[ 1849-73-6 ]

Reference： [1]Journal of Heterocyclic Chemistry,2005,vol. 42,p. 727 - 730

5
[ 140-89-6 ]
[ 608-27-5 ]
[ 1849-73-6 ]

Reference： [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 5352 - 5362
[2]Journal of Photochemistry and Photobiology B: Biology,2011,vol. 103,p. 215 - 221

6
[ 908355-66-8 ]
[ 1849-73-6 ]
9-propyl-8-(7-chlorobenzothiazol-2-ylsulfanyl)-9H-purin-6-ylamine [ No CAS ]