[ CAS No. 40673-25-4 ] {[proInfo.proName]}

Name: 40673-25-4|4-Chloro-2-hydroxypyridine|98%
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SKU: A179126
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3d Animation Molecule Structure of 40673-25-4

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Quality Control of [ 40673-25-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 40673-25-4 ]

SDS Specification

Alternatived Products of [ 40673-25-4 ]

Product Details of [ 40673-25-4 ]

CAS No. :	40673-25-4	MDL No. :	MFCD03093022
Formula :	C₅H₄ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OZUXGFRLSKQVMI-UHFFFAOYSA-N
M.W :	129.54	Pubchem ID :	2757611
Synonyms :

Calculated chemistry of [ 40673-25-4 ]

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	31.27
TPSA :	33.12 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) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.47
Log Po/w (XLOGP3) :	1.46
Log Po/w (WLOGP) :	1.44
Log Po/w (MLOGP) :	0.81
Log Po/w (SILICOS-IT) :	1.61
Consensus Log Po/w :	1.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.12
Solubility :	0.987 mg/ml ; 0.00762 mol/l
Class :	Soluble
Log S (Ali) :	-1.76
Solubility :	2.24 mg/ml ; 0.0173 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.03
Solubility :	1.21 mg/ml ; 0.00938 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.35

Safety of [ 40673-25-4 ]

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

Application In Synthesis of [ 40673-25-4 ]

* 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 [ 40673-25-4 ]
Downstream synthetic route of [ 40673-25-4 ]

[ 40673-25-4 ] Synthesis Path-Upstream 1~1

1
[ 40673-25-4 ]
[ 74-88-4 ]
[ 72141-44-7 ]

Yield	Reaction Conditions	Operation in experiment
58%	at 50℃; for 16 h; sealed tube	4-Chloro-2-hydroxy-pyridine (247 mg, 1.91 mmol), Ag₂CO₃ (1.58 g, 5.74 mmol) and MeI(0.13 ml, 2.11 mmol) were heated in a sealed tube at 50 ⁰C for 16 hours and then filtered through celite and concentrated at reduced pressure. The residue was purified by FCC (Pentane/Diethyl ether with gradient, 99:1 to 95:5) to provide the title compound as colourless oil (160 mg, 58percent).LCMS data: Calculated MH⁺ (144); Found 100percent (MH⁺) m/z 144, Rt = 1.71 min.NMR data: ¹H NMR (500 MHz, CDCl₃) δ ppm 8.07 (1 H, d, J=5.5 Hz), 6.89 (1 H, dd, J=5.5,1.5 Hz), 6.77 (1 H, d, J=1.7 Hz), 3.94 (3 H, s).

Reference： [1] Patent: WO2009/135842, 2009, A1, . Location in patent: Page/Page column 72

[ 40673-25-4 ] Synthesis Path-Downstream 1~38

1
[ 623-73-4 ]
[ 40673-25-4 ]
[ 90346-60-4 ]

Reference： [1]Journal of Organic Chemistry,1958,vol. 23,p. 1614

2
[ 40673-25-4 ]
[ 74-88-4 ]
[ 53937-04-5 ]

Yield	Reaction Conditions	Operation in experiment
81%	With tetra-(n-butyl)ammonium iodide; potassium carbonate; In benzene; at 20℃; for 24h;	Step 1; To a solution of <strong>[40673-25-4]4-chloro-2-hydroxypyridine</strong> (500 mg, 3.86 mmol) in benzene (8 mL) was added K2CO3 (1.6 g, 11.6 mmol), iodomethane (2.3 mL, 11.6 mmol) and tetrabutylammonium iodide (144 mg, 0.39 mmol). The mixture was stirred at room temperature for 24 hours. Water was added and the mixture was extracted with EtOAc (3x). The combined organic layers were dried over Na2SO4, filtered, and concentrated. The crude product was purified by prep TLC (1: 1 hexanes/acetone) to afford 449 mg of product (81 %) as a crystalline solid.

Reference： [1]Heterocycles,2000,vol. 52,p. 253 - 260
[2]Patent: WO2005/42517,2005,A2 .Location in patent: Page/Page column 49-50

3
diazonium sulfate from 4-chloro-<2>pyridylamine [ No CAS ]
[ 40673-25-4 ]

Reference： [1]Chemische Berichte,1931,vol. 64,p. 21,26

4
[ 40673-25-4 ]
[ 143-66-8 ]
[ 19006-81-6 ]