[ CAS No. 21344-90-1 ] {[proInfo.proName]}

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2D 3D

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Quality Control of [ 21344-90-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 21344-90-1 ]

SDS Specification

Alternatived Products of [ 21344-90-1 ]

Product Details of [ 21344-90-1 ]

CAS No. :	21344-90-1	MDL No. :	MFCD01315352
Formula :	C₉H₇ClN₂S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GWXQQHVBVMLZLU-UHFFFAOYSA-N
M.W :	210.68	Pubchem ID :	224764
Synonyms :

Calculated chemistry of [ 21344-90-1 ] Expand+

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.96
TPSA :	67.15 ?2

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) :	-5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	2.9
Log Po/w (WLOGP) :	3.05
Log Po/w (MLOGP) :	1.9
Log Po/w (SILICOS-IT) :	3.58
Consensus Log Po/w :	2.66

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 :	0.0617 mg/ml ; 0.000293 mol/l
Class :	Soluble
Log S (Ali) :	-3.97
Solubility :	0.0225 mg/ml ; 0.000107 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.08
Solubility :	0.0177 mg/ml ; 0.0000841 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.28

Safety of [ 21344-90-1 ]

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

Application In Synthesis of [ 21344-90-1 ]

* 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 [ 21344-90-1 ]

[ 21344-90-1 ] Synthesis Path-Downstream 1~12

1
[ 4755-77-5 ]
[ 21344-90-1 ]
N-[4-(2-Chloro-phenyl)-thiazol-2-yl]-oxalamic acid ethyl ester [ No CAS ]

Reference： [1]Arzneimittel-Forschung/Drug Research,1986,vol. 36,p. 1391 - 1393

2
[ 2142-68-9 ]
[ 17356-08-0 ]
[ 21344-90-1 ]

Yield	Reaction Conditions	Operation in experiment
Ca. 75%	With iodine; for 0.0833333h;Microwave irradiation; Green chemistry;	CPAT was synthesized (Reaction 1) [22] by reacting 2'-chloroacetophenone (0.05 mol), iodine (0.1 mol) and thiourea (0.1 mol). They were mixed well with mortar-pestle and placed in small conical flask at room temperature. The mixture was then exposed to microwave irradiations for 5 min with 30 s pause at 180 W. Then 100 ml distilled water was added to the mixture and heated in microwave for 5?6 min at 270 W with 1 min pause till the precipitate dissolve. Filter the yellow solution and alkaline it with ammonia solution. Separate out the product and recrystallize with ethyl alcohol followed by diethyl ether and dried under reduced pressure.
66%	With iodine; at 100℃; for 8h;	General procedure: A mixture of thiourea (50 mmol), the corresponding acetophenone (25 mmol) and iodine (25 mmol) is stirred at 100 °C for 8 h.Then the reaction mixture is cooled, extracted with diethyl ether toremove excess of acetophenone, and then washed with aqueous sodium thiosulfate to remove excess iodine and later with cold water. The crude product is dissolved in hot water, filtered to remove sulphone, and the filtrate is basified with aqueous Na2CO3to yield the corresponding 2-amino-4-(substituted-phenyl)-1,3-thiazole. The crude product is purified by recrystallization from alcohol.
	With iodine; at 100℃; for 8h;	General procedure: A mixture of thiourea (7, 50 mmol), the corresponding acetophenone (6, 25 mmol) and iodine(25 mmol) is stirred at 100 °C for 8 h. Then the reaction mixture is cooled, extracted with diethylether to remove excess of acetophenone, and then washed with aqueous sodium thiosulfate to remove excess iodine and later with cold water. The crude product is dissolved in hot water, filtered to remove sulphone, and the filtrate is basified with aqueous Na2CO3 to yield the corresponding 2-amino-4-(substituted-phenyl)-1,3-thiazole (5). The crude product is purified by recrystallization from alcohol. The synthesis and spectral data of compounds 5a-i have been reported by us earlier [2]. The data in respect of compounds 5j-l is described here.

Reference： [1]Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy,2013,vol. 115,p. 393 - 398
[2]Chemical and Pharmaceutical Bulletin,2007,vol. 55,p. 1014 - 1017
[3]Journal of Heterocyclic Chemistry,2002,vol. 39,p. 1133 - 1138
[4]European Journal of Medicinal Chemistry,2013,vol. 66,p. 305 - 313
[5]Arzneimittel-Forschung/Drug Research,1986,vol. 36,p. 1391 - 1393
[6]Bioorganic and Medicinal Chemistry,2014,vol. 22,p. 692 - 702
[7]Bioorganic and Medicinal Chemistry Letters,2014,vol. 24,p. 5428 - 5431
[8]Chemical Biology and Drug Design,2017,vol. 90,p. 778 - 790
[9]Chemical Biology and Drug Design,2018,vol. 91,p. 728 - 734

3
[ 75-15-0 ]
[ 21344-90-1 ]
[ 74-88-4 ]
[ 153776-97-7 ]

Reference： [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1993,vol. 32,p. 595 - 598

4
[ 26340-49-8 ]
[ 201230-82-2 ]
[ 21344-90-1 ]
N-[4-(2-chlorophenyl)-2-thiazolyl]-indole-2-carboxamide [ No CAS ]

Reference： [1]Tetrahedron Letters,1998,vol. 39,p. 2421 - 2424

5
[ 201230-82-2 ]
[ 21344-90-1 ]
[ 206196-81-8 ]
SR 27897 [ No CAS ]

Reference： [1]Tetrahedron Letters,1998,vol. 39,p. 2421 - 2424
[2]Tetrahedron Letters,1998,vol. 39,p. 2421 - 2424

6
[ 201230-82-2 ]
[ 21344-90-1 ]
[ 206196-82-9 ]
[ 206196-70-5 ]

Reference： [1]Tetrahedron Letters,1998,vol. 39,p. 2421 - 2424

7
[ 21344-90-1 ]
[ 10456-04-9 ]
methyl 2-iodoindole-1-acetate [ No CAS ]
C₂₀⁽¹¹⁾CH₁₆ClN₃O₃S [ No CAS ]

Reference： [1]Journal of labelled compounds and radiopharmaceuticals,1999,vol. 42,p. S81-S83

8
[ 106-49-0 ]
[ 21344-90-1 ]
[ 528583-96-2 ]