[ CAS No. 2234-45-9 ] {[proInfo.proName]}

Name: 2234-45-9|2-(Benzyloxy)-6-bromonaphthalene|98%
Brand: Ambeed
SKU: A997130
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2D 3D

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COA NMR CNMR HPLC LC-MS

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SDS Specification

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Product Details of [ 2234-45-9 ]

CAS No. :	2234-45-9	MDL No. :	MFCD01568856
Formula :	C₁₇H₁₃BrO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QVVBDTXZESAKDU-UHFFFAOYSA-N
M.W :	313.19	Pubchem ID :	640595
Synonyms :

Calculated chemistry of [ 2234-45-9 ]

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.06
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	82.63
TPSA :	9.23 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) :	-4.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.33
Log Po/w (XLOGP3) :	5.33
Log Po/w (WLOGP) :	5.03
Log Po/w (MLOGP) :	4.78
Log Po/w (SILICOS-IT) :	5.12
Consensus Log Po/w :	4.72

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.56
Solubility :	0.000853 mg/ml ; 0.00000272 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.28
Solubility :	0.00166 mg/ml ; 0.0000053 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.57
Solubility :	0.00000843 mg/ml ; 0.0000000269 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

Safety of [ 2234-45-9 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 2234-45-9 ]

* 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 [ 2234-45-9 ]
Downstream synthetic route of [ 2234-45-9 ]

[ 2234-45-9 ] Synthesis Path-Upstream 1~1

1
[ 2234-45-9 ]
[ 17295-11-3 ]

Reference： [1] Journal of the American Chemical Society, 1996, vol. 118, # 23, p. 5432 - 5442

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Yield	Reaction Conditions	Operation in experiment
86%	With potassium carbonate In N,N-dimethyl-formamide at 100℃; for 3.5h;
78%	With potassium carbonate In N,N-dimethyl-formamide at 80℃;	1 2-Benzyloxy-6-bromo-naphthalene (1a) 6-Bromonaphtol (25.2 g, 113 mmol) and benzyl chloride (39.0 mL, 339 mmol) were dissolved in N,N-dimethylformamide (125 mL). Potassium carbonate (46.9 g, 399 mmol) and sodium iodide (1.69 g, 11.3 mmol) were added and the mixture was stirred at 80° C. overnight. The reaction mixture was concentrated in vacuo. Water and ethyl acetate were added and the phases were separated. The aqueous phase was extracted with ethyl acetate. The combined organic phases were washed with brine, dried over sodium sulphate filtrated and concentrated in vacuo. Recrystallisation from ethanol gave 2-benzyloxy-6-bromo-naphthalene (27.8 g, 78%) as a white crystalline compound.
56%	With sodium In ethanol for 6h; Heating;

	With potassium hydroxide In methanol
	In ethanol	41.i (i) (i) Synthesis of 2-(benzyloxy)-6-bromonaphthalene 2-(benzyloxy)-6-bromonaphthalene was obtained in the same manner as in the step (i) of the Example 27, except for using 6-bromo-2-naphthol and benzyl chloride instead of 4-(benzyloxy)phenol and n-propyl bromide, respectively, and using ethanol as the recrystallization solvent.
	With sodium hydroxide In water; dimethyl sulfoxide	25.1 Example 25 (1) To 500 ml of DMSO containing 50 g of 6-bromo-2-naphthol dissolved therein, were added 30 ml of aqueous solution containing 10 g of sodium hydroxide, and stirred to obtain a homogeneous solution. Then 30 g of benzyl chloride were added thereto and stirred for 3 days at the room temperature. The resulting solution was thrown into 2 l of iced water. The resultant precipitates were filterred and recrystallized with ethanol to obtain 67 g of 6-bromo-2-benzyloxynaphthalene.
	With sodium hydroxide In dimethyl sulfoxide	9.1 Example 9 (1) Into 500 ml of DMSO containing 50 g of 6-bromo-2-naphthol dissolved therein, were added 20 ml of an aqueous solution of 9.8 g of sodium hydroxide, and stirred into a homogeneous solution. Then, 32 g of benzyl chloride were added devided into three parts, and stirred for 3 days at room temperature. Thereafter, the reaction product was thrown into iced water, and the resulting precipitates were filtered, dried and then recrystallized with ethanol to obtain 65.0 g of 2-benzyloxy-6-bromonaphthalene.

Yield	Reaction Conditions	Operation in experiment
61%	In N,N-dimethyl-formamide at 150℃; for 24h;
	With pyridine; copper(II) sulfate In N,N-dimethyl-formamide

Yield	Reaction Conditions	Operation in experiment
95%	Stage #1: 6-bromo-naphthalen-2-ol With sodium hydride In N,N-dimethyl-formamide; mineral oil at 0℃; Stage #2: benzyl bromide In N,N-dimethyl-formamide; mineral oil	1.6 In a dry single neck round bottom flask, sodium hydride (460 mg, 20 mmol, 2 equiv.) was added to 6-bromo- 2-naphthol (2.2 g, 10 mmol, 1 equiv.) in anhydrous ^.A'-dimethylformamide (15 mL) at 0 °C. Approximately 15-20 minutes later, benzyl bromide (1.2 mL, 10 mmol, 1 equiv.) was added drop- wise and the stirring was continued until the starting material was completely consumed. It takes generally 3-4 h for the reaction to go to completion. Saturated aqueous NaHC03 was added to the reaction mixture, and the solution was extracted with EtOAc. The combined organic layers were washed with water and saturated aqueous NaCl solution, dried over anhydrous Na2S04, filtered, and concentrated. The residue was purified on silca gel to provide the desired product with 95% of yield as white solid.
90%	Stage #1: 6-bromo-naphthalen-2-ol With sodium hydride In N,N-dimethyl-formamide at 0℃; for 0.25h; Stage #2: benzyl bromide In N,N-dimethyl-formamide at 0 - 20℃; for 18h;
79%	With potassium carbonate In butanone for 86.4h; Heating;

[ CAS No. 2234-45-9 ] {[proInfo.proName]}

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