[ CAS No. 57381-43-8 ] {[proInfo.proName]}

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2D 3D

Structure of 57381-43-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 57381-43-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 57381-43-8 ]

SDS Specification

Alternatived Products of [ 57381-43-8 ]

Product Details of [ 57381-43-8 ]

CAS No. :	57381-43-8	MDL No. :	MFCD00144757
Formula :	C₈H₆Br₂O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RBCUIRIGTNHLPS-UHFFFAOYSA-N
M.W :	293.94	Pubchem ID :	554523
Synonyms :

Calculated chemistry of [ 57381-43-8 ] Expand+

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.12
TPSA :	26.3 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.55
Log Po/w (XLOGP3) :	4.18
Log Po/w (WLOGP) :	3.0
Log Po/w (MLOGP) :	3.38
Log Po/w (SILICOS-IT) :	3.05
Consensus Log Po/w :	3.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.53
Solubility :	0.0086 mg/ml ; 0.0000293 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.44
Solubility :	0.0106 mg/ml ; 0.0000362 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.17
Solubility :	0.0199 mg/ml ; 0.0000676 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

Safety of [ 57381-43-8 ]

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

Application In Synthesis of [ 57381-43-8 ]

* 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 [ 57381-43-8 ]

[ 57381-43-8 ] Synthesis Path-Downstream 1~11

1
[ 57381-43-8 ]
[ 147222-99-9 ]
[ 179030-93-4 ]

Reference： [1]Journal of the Chemical Society. Chemical communications,1995,p. 107 - 108
[2]Angewandte Chemie,1995,vol. 107,p. 1780 - 1783
[3]Journal of Materials Chemistry,1998,vol. 8,p. 2611 - 2626

2
[ 186581-53-3 ]
[ 610-71-9 ]
[ 57381-43-8 ]

Reference： [1]Journal of Organic Chemistry,1977,vol. 42,p. 257 - 260

4
[ 57381-43-8 ]
[ 38274-16-7 ]
[ 261713-89-7 ]

Reference： [1]Angewandte Chemie - International Edition,2000,vol. 39,p. 385 - 388

5
[ 57381-43-8 ]
[ 126213-50-1 ]
2,5-bis[(3,4-etylenedioxy)thien-2-yl]benzoic acid methyl ester [ No CAS ]