[ CAS No. 61439-59-6 ] {[proInfo.proName]}

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Quality Control of [ 61439-59-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 61439-59-6 ]

SDS Specification

Alternatived Products of [ 61439-59-6 ]

Product Details of [ 61439-59-6 ]

CAS No. :	61439-59-6	MDL No. :	MFCD00017532
Formula :	C₁₅H₁₆O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JCUJAHLWCDISCC-UHFFFAOYSA-N
M.W :	228.29	Pubchem ID :	3017260
Synonyms :

Calculated chemistry of [ 61439-59-6 ] Expand+

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.2
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	68.36
TPSA :	29.46 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.74
Log Po/w (XLOGP3) :	3.13
Log Po/w (WLOGP) :	2.65
Log Po/w (MLOGP) :	2.94
Log Po/w (SILICOS-IT) :	3.63
Consensus Log Po/w :	3.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.42
Solubility :	0.0869 mg/ml ; 0.000381 mol/l
Class :	Soluble
Log S (Ali) :	-3.42
Solubility :	0.0872 mg/ml ; 0.000382 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.3
Solubility :	0.00114 mg/ml ; 0.000005 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

Safety of [ 61439-59-6 ]

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

Application In Synthesis of [ 61439-59-6 ]

* 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 [ 61439-59-6 ]
Downstream synthetic route of [ 61439-59-6 ]

[ 61439-59-6 ] Synthesis Path-Upstream 1~1

1
[ 61439-59-6 ]
[ 10338-51-9 ]

Reference： [1] Patent: CN107880085, 2018, A,

[ 61439-59-6 ] Synthesis Path-Downstream 1~12

1
[ 61439-59-6 ]
[ 106-95-6 ]
[ 761449-63-2 ]

Yield	Reaction Conditions	Operation in experiment
98%		This example describes the preparation of 1-(2-Allyloxyethyl)-4-benzyloxy benzene of formula (7) A reaction flask was charged with 4-benzyloxy phenethyl alcohol of formula (6), (12 g, 0.052 mol), potassium tert-butoxide (8.842 g, 0.079 ml) and 50 ml) and DMSO. The mixture was stirred under nitrogen at 50° C. for 30 minutes. A solution of allyl bronide (6.8 ml, 0.079 mol) was added drop wise to the reaction mixture with cooling about 20-25° C. The mixture was then stirred at 50° C. for 2 h. and cooled to room temperature. The reaction mixture was subsequently quenched with 150 ml of water. The desired product was extracted from neutralized aqueous mixture with toluene. The toluene extract was then washed with water and concentrated under vacuum to afford the title compound of formula (7), 13.9 g, (98percent).
85%		This example describes the preparation of 1-(2-Allyloxyethyl)-4-benzyloxy benzene of formula (7) To a stirred solution of alcohol of formula (6), (3 g, 0.013 mol) in dry THF (10 ml), Sodium hydride (60percent dispersion in mineral oil, 0.95 g, 0.039 mol) was added portion wise at 0° C. The reaction mixture was stirred for 1 h at room temperature under nitrogen and then allyl bromide (2.4 g, 0.02 mol) was introduced. The reaction mixture was stirred for 15 h, at room temp, quenched with the addition of methanol. The solvent was removed and the residue partitioned between ethyl acetate and water. The organic layer was dried over anhydrous sodium sulphate, filtered and concentrated. The crude product was purified over silica gel column using ethyl acetate-light petroleum ether (1:33) as an eluent to afford compound of formula (6), as a colorless liquid 3 g (85percent).

Reference： [1]Tetrahedron Asymmetry,2005,vol. 16,p. 3802 - 3806
[2]Patent: US2006/4109,2006,A1 .Location in patent: Page/Page column 2-5
[3]Patent: US2006/4109,2006,A1 .Location in patent: Page/Page column 2-4

2
p-methylphenyl (2,3,4-tri-O-acetyl-α-L-rhamnopyranosyl)-(1->3)-4,6-O-benzylidene-2-O-acetyl-1-thio-β-D-glucopyranoside [ No CAS ]
[ 61439-59-6 ]
(4-benzyloxyphenyl)ethyl (2,3,4-tri-O-acetyl-α-L-rhamnopyranosyl)-(1->3)-2-O-acetyl-4,6-O-benzylidene-β-D-glucopyranoside [ No CAS ]

Reference： [1]Carbohydrate Research,2006,vol. 341,p. 2469 - 2477

3
[ 61439-59-6 ]
[ 74808-10-9 ]
[ 916458-79-2 ]

Yield	Reaction Conditions	Operation in experiment
80.1%	With trimethylsilyl trifluoromethanesulfonate; at 0 - 20℃; for 2.5h;Ionic liquid; Inert atmosphere; Green chemistry;	Take 10.0 mL ionic liquid [Emim] [OSO2OE],Add 1.0 g (4.1 mmol) 4-phenoxyphenylethanol and 2.4 g (4.9 mmol) 2,3,4,6-tetra-O-acetyl-?[-0-glucopyranose trichloroacetimidate ,Nitrogen gas three times,Cool to 0 ° C,75 muL of TMSOTf (0.4 mmol) was added dropwise using a microsyringe.Keep the temperature at around 0 °C for about 0.5 hours.Then slowly increase to room temperature for 2 h.TLC detects the disappearance of alcohol raw materials,The reaction was quenched with triethylamine.The reaction solution was extracted with anhydrous diethyl ether to give the resulting glycoside.Combine the ether phase,Use a small amount of 4percent Na2CO3,Washed with saturated saline,Then add 4percent Na2SO4 to dry,The ether was removed by rotary evaporation and recrystallized from ethanol-cyclohexane to give 2-(4-benzyloxyphenyl)ethyl-(2,3,4,6-tetra-O-acetyl)-alpha-D-pyridin Glucosinolate1.83 g, milky white solid product, yield 80.1percent.

Reference： [1]Patent: CN107880085,2018,A .Location in patent: Paragraph 0031; 0032; 0033; 0034; 0035; 0036
[2]Carbohydrate Research,2006,vol. 341,p. 2469 - 2477
[3]Carbohydrate Research,2007,vol. 342,p. 2309 - 2315

4
[ 58609-13-5 ]
[ 61439-59-6 ]

Yield	Reaction Conditions	Operation in experiment
2.89 g	With lithium aluminium tetrahydride; In tetrahydrofuran; at 0℃; for 4h;Inert atmosphere; Heating; Green chemistry;	Weigh 60 mmol of LiAlH4in 45 mL of anhydrous THF,stirat 0 ° CunderN2for 10 minutes, thenslowly add 15 mmol of 4-benzyloxyphenylacetate benzyl esterusing a constant pressuredropping funnel. The THF solution was allowed to warm to room temperature after the completion of the dropwise addition, and then thereaction washeatedfor 4 hours,and thereaction was confirmed by TLC.Ice-water bath was slowly added dropwise 10 mL of methanol, bubbles began, then no airbubbles gradually turbid solution became clear, the solution and the lower wall of the container to produce a gray solid, stirring was continued for 15 minutes, the gray solidsbody to white Mud solid.The reaction was stopped and the solid was removed by suction filtration.The filtrate was washed with water and saturated NaCl solution twice, hasorganic phase was dried over anhydrous MgS04. 4and concentrated to give a yellow liquid was dried overnight; the liquid purified by silica gel column chromatography to give 2.89 g of white powderysolid was 4-benzyloxy-phenyl ethanol yield The yield is 84.5percent.

Reference： [1]Carbohydrate Research,2006,vol. 341,p. 2469 - 2477
[2]Journal of Organic Chemistry,2016,vol. 81,p. 1367 - 1377
[3]Patent: CN107880085,2018,A .Location in patent: Paragraph 0028; 0029

5
[ 91419-94-2 ]
[ 61439-59-6 ]
[ 959786-30-2 ]

Yield	Reaction Conditions	Operation in experiment
90%	With sodium hydride; In N,N-dimethyl-formamide; at 0 - 20℃;	Example 3 d2-l-Benzyloxv-4-(2-methoxv-ethyl)-benzene-OH ^- 'J ^-OCD3[00262] 2-(4-Benzyloxyphenyl)-ethanol (3.94 mmol) was added to a suspension of sodium hydride (11.3 mmol) in 9 mL of dry dimethylformamide at 0 C. d3-Methyl methanesulfonate (5.92 mmol) was added dropwise and the reaction mixture was stirred at ambient temperature overnight, quenched with water, and extracted with ethyl acetate. The combined organic layers were washed with brine, dried over sodium sulfate, and the solvent was removed under reduce pressure to afford the title compound as an oil. Yield: 90%. 1H- NMR (CDCl3): delta7.35-7.47 (m, 5H); 7.18 (d, J = 8.1 Hz, 2H); 6.94 (d, J= 8.1 Hz, 2H); 5.07 (s, 2H); 3.60 (t, J= 6.6 Hz, 2H); 2.86 (t, J= 6.6 Hz, 2H).

Reference： [1]Patent: WO2007/139923,2007,A1 .Location in patent: Page/Page column 77

6
[ 83-87-4 ]
[ 61439-59-6 ]
[ 916458-79-2 ]