[ CAS No. 57564-94-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}

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2D 3D

Structure of 57564-94-0 * Storage: {[proInfo.prStorage]}

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For Research Only 120K+ Compounds Competitive Price 1-2 Day Shipping

Quality Control of [ 57564-94-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 57564-94-0 ]

SDS Specification

Alternatived Products of [ 57564-94-0 ]

Product Details of [ 57564-94-0 ]

CAS No. :	57564-94-0	MDL No. :	MFCD09025769
Formula :	C₇H₆ClN₃S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WEGGBXZHIWVHOI-UHFFFAOYSA-N
M.W :	199.66	Pubchem ID :	5324414
Synonyms :

Calculated chemistry of [ 57564-94-0 ] Expand+

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.62
TPSA :	66.87 ?2

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) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	2.47
Log Po/w (WLOGP) :	2.33
Log Po/w (MLOGP) :	1.38
Log Po/w (SILICOS-IT) :	2.7
Consensus Log Po/w :	2.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.12
Solubility :	0.15 mg/ml ; 0.000753 mol/l
Class :	Soluble
Log S (Ali) :	-3.52
Solubility :	0.0605 mg/ml ; 0.000303 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.66
Solubility :	0.044 mg/ml ; 0.00022 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

Safety of [ 57564-94-0 ]

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P301+P310+P330-P405-P501	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 57564-94-0 ]

* 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 [ 57564-94-0 ]

[ 57564-94-0 ] Synthesis Path-Downstream 1~1

1
[ 52133-67-2 ]
[ 57564-94-0 ]

Reference： [1]Bioorganic and Medicinal Chemistry,2012,vol. 20,p. 6770 - 6789
[2]Patent: EP3486244,2019,A1

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Isomers

Technical Information

? Alkyl Halide Occurrence ? General Reactivity ? Grignard Reaction ? Hiyama Cross-Coupling Reaction ? Hydride Reductions ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Nucleophilicity of Sulfur Compounds ? Oxidation States of Sulfur Compounds ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling

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