[ CAS No. 39178-60-4 ] {[proInfo.proName]}

Name: 39178-60-4|5-Bromo-2-ethylbenzofuran|95%
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SKU: A222172
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3d Animation Molecule Structure of 39178-60-4

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Quality Control of [ 39178-60-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 39178-60-4 ]

SDS Specification

Alternatived Products of [ 39178-60-4 ]

Product Details of [ 39178-60-4 ]

CAS No. :	39178-60-4	MDL No. :	MFCD11044830
Formula :	C₁₀H₉BrO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IXCGZKOZXSKKFI-UHFFFAOYSA-N
M.W :	225.08	Pubchem ID :	12247482
Synonyms :

Calculated chemistry of [ 39178-60-4 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.69
TPSA :	13.14 Å²

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) :	-4.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.75
Log Po/w (XLOGP3) :	3.85
Log Po/w (WLOGP) :	3.76
Log Po/w (MLOGP) :	2.89
Log Po/w (SILICOS-IT) :	3.85
Consensus Log Po/w :	3.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.15
Solubility :	0.0159 mg/ml ; 0.0000708 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.82
Solubility :	0.0339 mg/ml ; 0.000151 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.94
Solubility :	0.0026 mg/ml ; 0.0000115 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.34

Safety of [ 39178-60-4 ]

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 [ 39178-60-4 ]

* 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 [ 39178-60-4 ]
Downstream synthetic route of [ 39178-60-4 ]

[ 39178-60-4 ] Synthesis Path-Upstream 1~2

1
[ 38220-75-6 ]
[ 39178-60-4 ]

Reference： [1] Patent: US6348474, 2002, B1, . Location in patent: Page column 70

2
[ 1761-61-1 ]
[ 39178-60-4 ]

Reference： [1] Patent: US6348474, 2002, B1,

[ 39178-60-4 ] Synthesis Path-Downstream 1~15

1
[ 39178-60-4 ]
[ 74-88-4 ]
[ 103988-06-3 ]

Yield	Reaction Conditions	Operation in experiment
	With magnesium; In diethyl ether; at 20℃; for 1.33333h;Heating / reflux;	Preparation Example 32-3 5-Carboxy-2-ethylbenzo[b]furan magnesium (1.50 g) was stirred in ether (30 ml) at room temperature.. Thereto was dropwise added a solution of <strong>[39178-60-4]5-bromo-2-ethylbenzo[b]furan</strong> (8.30 g) and methyl iodide (0.55 g) in ether (30 ml) over 30 min.. Then, the mixture was refluxed for 50 min and cooled in an ice water bath.. In a different container, pulverized dry ice was stirred in ether and the Grignard reagent prepared above was transferred over about 5 min. 2N hydrochloric acid was added to the reaction mixture to acidify the solution, and the ether layer was separated.. The solution was basified with a 5% aqueous solution of sodium hydroxide and the separated aqueous layer was acidified with 2N hydrochloric acid.. After extraction with ether, the extract was dried over sodium sulfate and concentrated to give the objective compound (2.48 g). 1H-NMR(DMSO-d6, delta ppm): 1.26(3H, t, J=7.6 Hz), 2.80(2H, quartet, J=7.5 Hz), 6.69(1H, s), 7.56(1H, dd, J=8.6 Hz), 7.83(1H, dd, J=8.6 and 1.8 Hz), 8.16(1H, d, J=1.7 Hz), 12.73(1H, s)

Reference： [1]Patent: US6348474,2002,B1 .Location in patent: Page column 70

2
[ 38220-75-6 ]
[ 39178-60-4 ]

Yield	Reaction Conditions	Operation in experiment
		Preparation Example 32-2 5-Bromo-2-ethylbenzo[b]furan 2-Acetyl-5-bromobenzo[b]furan (10.00 g) and hydrazine monohydrate (8.00 g) were stirred in ethylene glycol (60 ml) at 150 C. for 2 hr.. After cooling, potassium hydroxide (9.00 g) was added and the mixture was stirred at 150 C. for 2 hr.. After cooling, toluene (200 ml) and water (100 ml) were added and the separated toluene layer was washed with 10% aqueous solution (100 ml) of ammonium chloride, dried over magnesium sulfate and concentrated to give the objective compound (8.30 g). 1H-NMR(CDCl3, delta ppm): 1.33(3H, t, J=7.5 Hz), 2.79(2H, quartet, J=7.5 Hz), 6.32(1H, s), 7.24-7.31(2H, m), 7.59(1H, d, J=1.8 Hz)

Reference： [1]Patent: US6348474,2002,B1 .Location in patent: Page column 70

3
[ 39178-60-4 ]
[ 4693-91-8 ]
[ 955954-56-0 ]

Reference： [1]Chemistry of Heterocyclic Compounds,2006,vol. 42,p. 1002 - 1009
[2]Bioorganic Chemistry,2019,vol. 88

4
2-(4-bromo-2-formylphenoxy)butanoic acid [ No CAS ]
[ 39178-60-4 ]

Reference： [1]Chemistry of Heterocyclic Compounds,2006,vol. 42,p. 1002 - 1009

5
[ 39178-60-4 ]
3-(2,4-dichlorobenzyl)-2-ethyl-5-(1-n-pentanesulfonylcarbamoyl)benzo[b]furan [ No CAS ]