[ CAS No. 856851-48-4 ] {[proInfo.proName]}

Name: 856851-48-4|2-Chloro-5-ethoxypyridine|98%
Brand: Ambeed
SKU: A421831
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Quality Control of [ 856851-48-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 856851-48-4 ]

SDS Specification

Alternatived Products of [ 856851-48-4 ]

Product Details of [ 856851-48-4 ]

CAS No. :	856851-48-4	MDL No. :	MFCD09835252
Formula :	C₇H₈ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JFVNXBTYLCBJFU-UHFFFAOYSA-N
M.W :	157.60	Pubchem ID :	23437036
Synonyms :

Calculated chemistry of [ 856851-48-4 ]

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.55
TPSA :	22.12 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	2.11
Log Po/w (WLOGP) :	2.13
Log Po/w (MLOGP) :	1.09
Log Po/w (SILICOS-IT) :	2.29
Consensus Log Po/w :	1.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	0.548 mg/ml ; 0.00348 mol/l
Class :	Soluble
Log S (Ali) :	-2.21
Solubility :	0.982 mg/ml ; 0.00623 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.16
Solubility :	0.109 mg/ml ; 0.000692 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

Safety of [ 856851-48-4 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 856851-48-4 ]

* 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 [ 856851-48-4 ]
Downstream synthetic route of [ 856851-48-4 ]

[ 856851-48-4 ] Synthesis Path-Upstream 1~1

1
[ 41288-96-4 ]
[ 75-03-6 ]
[ 856851-48-4 ]

Yield	Reaction Conditions	Operation in experiment
90%	With potassium carbonate In N,N-dimethyl-formamide at 0 - 40℃; for 2 h;	To a stirred solution of 6-chloropyridin-3-ol (3.0 g, 23.2 mmol) in N,N-dimethylformamide (30 mL) was added iodoethane (4.33 g, 27.8 mmol, 2.22 mL), and potassium carbonate (9.60 g, 69.6 mmol) at 0°C. The reaction was warmed and stirred at 40 00 for 2 h. The reaction mixture was quenched by addition of water (30 mL) then the mixture was extracted with ethyl acetate (60 mL x 3). The combined organicphases were washed with saturated aqueous sodium chloride solution (30 mL), dried over anhydrous sodium sulfate, filtered and concentrated to give 2-chloro-5-ethoxypyridine (3.30 g, 20.9 mmol, 90 percent) as a yellow solid. 1H NMR (400 MHz, ODd3) O 7.97(d, J2.9 Hz, 1H), 7.17- 7.07(m, 2H), 3.99 (q, J7.0 Hz, 2H), 1 .36 (t, J7.0 Hz, 3H).

Reference： [1] Patent: WO2018/81167, 2018, A1, . Location in patent: Page/Page column 231; 232; 241

[ 856851-48-4 ] Synthesis Path-Downstream 1~9

1
[ 856851-48-4 ]
[ 1198765-39-7 ]
[ 1198763-02-8 ]

Yield	Reaction Conditions	Operation in experiment
31%	With sodium t-butanolate; 1,3-bis[(2,6-diisopropyl)phenyl]imidazolinium chloride;tris-(dibenzylideneacetone)dipalladium(0); In 1,4-dioxane; at 100℃; for 6.0h;Inert atmosphere of argon;	<strong>[856851-48-4]2-Chloro-5-ethoxy-pyridine</strong> (23 mg, 0.134 mmol) was dissolved in 2 ml dioxane. To this solution was added under argon 1,3-bis-(2,6-diisopropylphenyl)-imidazolinium chloride (12 mg,0.028 mmol), Pd2dba3 (12 mg, 0.013 mmol), compound (II) (56 mg, 0.143 mmol) and NaOtBu (20 mg, 0.21 mmol). The mixture was heated under argon at 100 C. for 6 hours. After cooling, the reaction was diluted with ethylacetate, washed with brine, dried over sodium sulfate and concentrated in vacuo. The residue was purified by Prep TLC using 5% methanol in dichloromethylene to afford 23 mg of 6-Dimethylamino-2-{3-[5-(5-ethoxymethyl-pyridin-2-ylamino)-1-methyl-6-oxo-1,6-dihydro-pyridin-3-yl]-2-hydroxymethyl-phenyl}-3,4-dihydro-2H-isoquinolin-1-one (31% yield).

Reference： [1]Patent: US2010/222325,2010,A1 .Location in patent: Page/Page column 131-132

2
[ 41288-96-4 ]
[ 75-03-6 ]
[ 856851-48-4 ]

Yield	Reaction Conditions	Operation in experiment
90%	With potassium carbonate; In N,N-dimethyl-formamide; at 0 - 40℃; for 2h;	To a stirred solution of 6-chloropyridin-3-ol (3.0 g, 23.2 mmol) in N,N-dimethylformamide (30 mL) was added iodoethane (4.33 g, 27.8 mmol, 2.22 mL), and potassium carbonate (9.60 g, 69.6 mmol) at 0C. The reaction was warmed and stirred at 40 00 for 2 h. The reaction mixture was quenched by addition of water (30 mL) then the mixture was extracted with ethyl acetate (60 mL x 3). The combined organicphases were washed with saturated aqueous sodium chloride solution (30 mL), dried over anhydrous sodium sulfate, filtered and concentrated to give 2-chloro-5-ethoxypyridine (3.30 g, 20.9 mmol, 90 %) as a yellow solid. 1H NMR (400 MHz, ODd3) O 7.97(d, J2.9 Hz, 1H), 7.17- 7.07(m, 2H), 3.99 (q, J7.0 Hz, 2H), 1 .36 (t, J7.0 Hz, 3H).

Reference： [1]Patent: WO2018/81167,2018,A1 .Location in patent: Page/Page column 231; 232; 241

3
[ 856851-48-4 ]
4-(4-(3-(5-ethoxy-4-methoxypyridin-2-yl)-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl)-1-phenylpyrrolidin-2-one [ No CAS ]