[ CAS No. 352530-29-1 ] {[proInfo.proName]}

Name: 352530-29-1|4-Ethynylpyridine hydrochloride|97%
Brand: Ambeed
SKU: A194057
Price: 5.0 USD
Availability: InStock
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Limited Quantity	USD 15-60
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Inaccessible (Haz class 6.1), International	USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic	USD 100+
Accessible (Haz class 3, 4, 5 or 8), International	USD 200+

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Quality Control of [ 352530-29-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 352530-29-1 ]

SDS Specification

Alternatived Products of [ 352530-29-1 ]

Product Details of [ 352530-29-1 ]

CAS No. :	352530-29-1	MDL No. :	MFCD03093912
Formula :	C₇H₆ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KFBZWZGIZHLUBX-UHFFFAOYSA-N
M.W :	139.58	Pubchem ID :	16216931
Synonyms :

Calculated chemistry of [ 352530-29-1 ]

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.14
TPSA :	12.89 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.9
Log Po/w (WLOGP) :	1.94
Log Po/w (MLOGP) :	1.39
Log Po/w (SILICOS-IT) :	2.01
Consensus Log Po/w :	1.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.4
Solubility :	0.561 mg/ml ; 0.00402 mol/l
Class :	Soluble
Log S (Ali) :	-1.79
Solubility :	2.25 mg/ml ; 0.0161 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.03
Solubility :	1.29 mg/ml ; 0.00927 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.39

Safety of [ 352530-29-1 ]

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P370+P378-P403+P233-P501	UN#:	1325
Hazard Statements:	H315-H319-H335-H228	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 352530-29-1 ]

* 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.

Downstream synthetic route of [ 352530-29-1 ]

[ 352530-29-1 ] Synthesis Path-Downstream 1~2

1
[ 3268-21-1 ]
4-ethynylpyridine hydrochloride [ No CAS ]
4-bis(4'-pyridylethynyl)durene [ No CAS ]

Reference： [1]Chemical Communications,2017,vol. 53,p. 8034 - 8037
[2]Chemistry - A European Journal,2006,vol. 12,p. 8136 - 8149

2
[ 624-38-4 ]
4-ethynylpyridine hydrochloride [ No CAS ]
[ 158525-01-0 ]

Yield	Reaction Conditions	Operation in experiment
87%	With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; triethylamine In dichloromethane at 20℃; for 5h;
40%	With triethylamine at 60℃; for 49h; Heating / reflux;	1 This dipyridine spacer compound has been reported in the literature (Champness et al., “An Improved Preparation of 4-Ethynylpyridine and its Application to the Synthesis of Linear Bipyridyl Ligands,” Tetrahedron Lett., 40, 5413-6416 (1999)) and was prepared according to known literature procedures. 400 mg of 4-ethynylpyridine hydrochloride (2.87 mmol), 451 mg of 1,4-diiodobenzene (1.37 mmol), 20 mg of bis(triphenylphosphino)palladium(II)dichloride (0.028 mmol), and 7 mg of copper(I)bromide were suspended in 10-15 mL of triethylamine and heated to 60° C. for 1 hour while stirring vigorously. Then the mixture was heated further and kept at reflux temperature for 48 hours. Subsequently the triethylamine was removed by evaporation under reduced pressure. The residue was dissolved in dichloromethane (100-200 mL) and the resulting dark solution was washed with 100 mL of a saturated aqueous solution of dipotassium carbonate. The dichloromethane fraction was then dried over disodium sulphate, filtered, and evaporated under reduced pressure. The resulting crude, dark reaction product was purified by column chromatography (SiO2, eluent: ethylacetate/hexane/dichloromethane 2/1/3, the product was photoluminescent upon irradiation with UV light). Yield 150 mg (40%). Characterization: 1H NMR (300 MHz, CDCl3, 300K), δ (ppm): 8.61 (d broadened, J=4.4 Hz, 4H; Ha), 7.56 (s broad, 4H; Hg), 7.10 (m broadened, J1=4.4 Hz, 4H; Hb).

Reference： [1]Location in patent: experimental part Kaae, Birgitte H.; Harpsoe, Kasper; Kvist, Trine; Mathiesen, Jesper M.; Molck, Christina; Gloriam, David; Jimenez, Hermogenes N.; Uberti, Michelle A.; Nielsen, Soren M.; Nielsen, Birgitte; Braeuner-Osborne, Hans; Sauerberg, Per; Clausen, Rasmus P.; Madsen, Ulf [ChemMedChem, 2012, vol. 7, # 3, p. 440 - 451]
[2]Current Patent Assignee: GOVERNMENT OF THE UNITED STATES - US2005/192438, 2005, A1 Location in patent: Page/Page column 6

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