[ CAS No. 39795-60-3 ] {[proInfo.proName]}

Name: 39795-60-3|4-(4-Bromophenyl)pyridine|98%
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SKU: A147557
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Quality Control of [ 39795-60-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 39795-60-3 ]

SDS Specification

Alternatived Products of [ 39795-60-3 ]

Product Details of [ 39795-60-3 ]

CAS No. :	39795-60-3	MDL No. :	MFCD00956748
Formula :	C₁₁H₈BrN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GYJBDJGUNDKZKO-UHFFFAOYSA-N
M.W :	234.09	Pubchem ID :	616283
Synonyms :

Calculated chemistry of [ 39795-60-3 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.37
TPSA :	12.89 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) :	-5.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.46
Log Po/w (XLOGP3) :	3.28
Log Po/w (WLOGP) :	3.51
Log Po/w (MLOGP) :	2.82
Log Po/w (SILICOS-IT) :	3.7
Consensus Log Po/w :	3.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.97
Solubility :	0.0248 mg/ml ; 0.000106 mol/l
Class :	Soluble
Log S (Ali) :	-3.23
Solubility :	0.139 mg/ml ; 0.000595 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.4
Solubility :	0.00093 mg/ml ; 0.00000397 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.38

Safety of [ 39795-60-3 ]

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 [ 39795-60-3 ]

* 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 [ 39795-60-3 ]
Downstream synthetic route of [ 39795-60-3 ]

[ 39795-60-3 ] Synthesis Path-Upstream 1~5

1
[ 39795-60-3 ]
[ 129013-83-8 ]

Reference： [1] Patent: US5554613, 1996, A,

2
[ 110-86-1 ]
[ 589-87-7 ]
[ 63996-36-1 ]
[ 39795-60-3 ]
[ 129013-83-8 ]

Reference： [1] Heterocycles, 2004, vol. 64, p. 499 - 504
[2] Tetrahedron, 2006, vol. 62, # 33, p. 7824 - 7837

3
[ 39795-60-3 ]
[ 73183-34-3 ]
[ 1009033-87-7 ]

Yield	Reaction Conditions	Operation in experiment
100%	Stage #1: With potassium acetate In 1,4-dioxane for 0.5 h; Inert atmosphere; Sealed tube Stage #2: at 100℃;	A 100 mL sealed tube was charged with 4-(4-bromophenyl)pyridine (0.9 g, 3.8mmol), bis(pinacolato)diboron (1.17 g, 4.61 mmol), potassium acetate (0.745 g, 7.6mmol) and 1-4 dioxane (10 mL). The reaction mixture was purged with argon for 30mm. Then, Pd(dppf)C12 (0.75 g, 0.05 eq) was added and heated at 100 00 over night.After cooing, the reaction mixture was extracted with ethyl acetate. The organic layer was washed with water and dried over anhydrous Na2SO4. The organic layer was concentrated under vacuo to yield crude product, which was purified by combif lash to yield title compound (1.0 g, 100.0percent). LCMS: (M+H) = 282.1

Reference： [1] Patent: WO2014/202528, 2014, A1, . Location in patent: Page/Page column 104
[2] Organic Letters, 2008, vol. 10, # 5, p. 941 - 944

4
[ 39795-60-3 ]
[ 150-46-9 ]
[ 1045332-30-6 ]

Reference： [1] Patent: CN105601613, 2016, A, . Location in patent: Paragraph 0083; 0084; 0085

5
[ 39795-60-3 ]
[ 5419-55-6 ]
[ 1045332-30-6 ]

Yield	Reaction Conditions	Operation in experiment
19.7 g	With n-butyllithium In tetrahydrofuran at -78℃; for 1 h;	23.4 g of 4-(4-bromophenyl)pyridine,22.6 g of isopropyl borate,350 ml of tetrahydrofuran was added to a 500 ml three-necked bottle.Liquid nitrogen cooling to -78 degrees,0.12 mol of butyl lithium was added dropwise.After dropping,Insulation for 1 hourQuench with saturated ammonium chloride solution,Adjust the pH to 6 with hydrochloric acid.Suction filtrationThe cake was washed with ethyl acetate,4-(4-phenylboronic acid)pyridine 19.7 g

Reference： [1] Patent: CN107759572, 2018, A, . Location in patent: Paragraph 0189; 0191

[ 39795-60-3 ] Synthesis Path-Downstream 1~88

1
[ 110-86-1 ]
[ 35920-23-1 ]
[ 63996-36-1 ]
[ 39795-60-3 ]

Reference： [1]Journal of the Chemical Society,1955,p. 3963,3967

2
[ 110-86-1 ]
[ 2028-85-5 ]
[ 63996-36-1 ]
[ 39795-60-3 ]

Reference： [1]Journal of the Chemical Society,1940,p. 355,357

3
[ 110-86-1 ]
[ 72437-42-4 ]
[ 63996-36-1 ]
[ 39795-60-3 ]
[ 71315-63-4 ]
[ 108574-21-6 ]
[ 65-85-0 ]
[ 1601-98-5 ]

Reference： [1]Tetrahedron Letters,1983,vol. 24,p. 3109 - 3112

4
[ 110-86-1 ]
[ 72437-42-4 ]
[ 39795-60-3 ]
[ 71315-63-4 ]
[ 108574-21-6 ]
[ 65-85-0 ]

Reference： [1]Tetrahedron Letters,1983,vol. 24,p. 3109 - 3112

5
[ 39795-60-3 ]
[ 128-39-2 ]
[ 139780-25-9 ]

Reference： [1]Journal of Organic Chemistry,1994,vol. 59,p. 4482 - 4489
[2]Tetrahedron Letters,1992,vol. 33,p. 491 - 494

6
[ 106-37-6 ]
[ 19524-06-2 ]
[ 39795-60-3 ]

Reference： [1]Journal of Organic Chemistry,1994,vol. 59,p. 4482 - 4489

7
[ 19524-06-2 ]
[ 18620-02-5 ]
[ 39795-60-3 ]

Reference： [1]Tetrahedron Letters,1992,vol. 33,p. 491 - 494

8
[ 75-07-0 ]
[ 1122-91-4 ]
[ 39795-60-3 ]

Reference： [1]Journal of Organic Chemistry USSR (English Translation),1980,vol. 16,p. 179 - 185
Zhurnal Organicheskoi Khimii,1980,vol. 16,p. 188 - 194

9
[ 39795-60-3 ]
Bis-(4-pyridin-4-yl-phenyl)-iodonium; chloride [ No CAS ]

Reference： [1]Synthesis,1995,p. 937 - 938

10
[ 3731-38-2 ]
[ 39795-60-3 ]
3-[4-(pyrid-4-yl)phenyl]quinuclidin-3-ol [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1996,vol. 39,p. 2971 - 2979

11
[ 343254-67-1 ]
[ 39795-60-3 ]
[ 343254-70-6 ]

Reference： [1]Journal of the American Chemical Society,2001,vol. 123,p. 3927 - 3931

12
[ 39795-60-3 ]
4-{4'-[2-(3-<i>tert</i>-butoxymethyl-phenyl)-vinyl]-biphenyl-4-yl}-1-hexyl-pyridinium; iodide [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2001,vol. 123,p. 3927 - 3931

13
[ 39795-60-3 ]
[ 186551-73-5 ]