[ CAS No. 200204-85-9 ] {[proInfo.proName]}

Name: 200204-85-9|Ethyl 2-(5-bromobenzofuran-3-yl)acetate|97%
Brand: Ambeed
SKU: A109237
Price: 99.0 USD
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3d Animation Molecule Structure of 200204-85-9

Structure of 200204-85-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 200204-85-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 200204-85-9 ]

SDS Specification

Alternatived Products of [ 200204-85-9 ]

Product Details of [ 200204-85-9 ]

CAS No. :	200204-85-9	MDL No. :	MFCD09878709
Formula :	C₁₂H₁₁BrO₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NWCIURORZMAWNA-UHFFFAOYSA-N
M.W :	283.12	Pubchem ID :	37818382
Synonyms :

Calculated chemistry of [ 200204-85-9 ]

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.25
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.59
TPSA :	39.44 Å²

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) :	-5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.97
Log Po/w (XLOGP3) :	3.17
Log Po/w (WLOGP) :	3.3
Log Po/w (MLOGP) :	2.36
Log Po/w (SILICOS-IT) :	3.6
Consensus Log Po/w :	3.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.74
Solubility :	0.051 mg/ml ; 0.00018 mol/l
Class :	Soluble
Log S (Ali) :	-3.67
Solubility :	0.0607 mg/ml ; 0.000214 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.02
Solubility :	0.0027 mg/ml ; 0.00000953 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.72

Safety of [ 200204-85-9 ]

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 [ 200204-85-9 ]

* 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 [ 200204-85-9 ]
Downstream synthetic route of [ 200204-85-9 ]

[ 200204-85-9 ] Synthesis Path-Upstream 1~4

1
[ 867-13-0 ]
[ 54450-20-3 ]
[ 200204-85-9 ]

Reference： [1] Patent: US6127388, 2000, A,

2
[ 106-41-2 ]
[ 200204-85-9 ]

Reference： [1] Journal of the American Chemical Society, 2007, vol. 129, # 26, p. 8328 - 8332

3
[ 100959-21-5 ]
[ 200204-85-9 ]

Reference： [1] Journal of the American Chemical Society, 2007, vol. 129, # 26, p. 8328 - 8332

4
[ 54450-20-3 ]
[ 1099-45-2 ]
[ 200204-85-9 ]