[ CAS No. 18671-97-1 ] {[proInfo.proName]}

Name: 18671-97-1|2,6-Dichloroquinoxaline|98%
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SKU: A254942
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Quality Control of [ 18671-97-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 18671-97-1 ]

SDS Specification

Alternatived Products of [ 18671-97-1 ]

Product Details of [ 18671-97-1 ]

CAS No. :	18671-97-1	MDL No. :	MFCD00839695
Formula :	C₈H₄Cl₂N₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WFOKVKYNVKVWFK-UHFFFAOYSA-N
M.W :	199.04	Pubchem ID :	87748
Synonyms :

Calculated chemistry of [ 18671-97-1 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.56
TPSA :	25.78 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) :	-5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	2.86
Log Po/w (WLOGP) :	2.94
Log Po/w (MLOGP) :	2.03
Log Po/w (SILICOS-IT) :	3.21
Consensus Log Po/w :	2.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.49
Solubility :	0.064 mg/ml ; 0.000322 mol/l
Class :	Soluble
Log S (Ali) :	-3.06
Solubility :	0.173 mg/ml ; 0.00087 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.57
Solubility :	0.00542 mg/ml ; 0.0000272 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

Safety of [ 18671-97-1 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 18671-97-1 ]

* 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.

Upstream synthesis route of [ 18671-97-1 ]
Downstream synthetic route of [ 18671-97-1 ]

[ 18671-97-1 ] Synthesis Path-Upstream 1~11

1
[ 18671-97-1 ]
[ 1448-87-9 ]

Reference： [1] Heterocycles, 1987, vol. 26, # 5, p. 1215 - 1220

2
[ 2427-71-6 ]
[ 1448-87-9 ]
[ 18671-97-1 ]

Reference： [1] Chemistry Letters, 1984, p. 323 - 326

3
[ 89-63-4 ]
[ 18671-97-1 ]

Reference： [1] Patent: US4636562, 1987, A,

4
[ 2427-71-6 ]
[ 18671-97-1 ]

Reference： [1] Molecules, 2012, vol. 17, # 4, p. 4533 - 4544
[2] Patent: US4582526, 1986, A,

5
[ 2427-71-6 ]
[ 68-12-2 ]
[ 18671-97-1 ]

Reference： [1] Patent: US4636562, 1987, A,

6
[ 2427-71-6 ]
[ 18671-97-1 ]

Reference： [1] Heterocycles, 1985, vol. 23, # 8, p. 2025 - 2034
[2] Heterocycles, 1985, vol. 23, # 10, p. 2603 - 2611
[3] Journal of the Chemical Society, 1949, p. 1260,1268

7
[ 1196-57-2 ]
[ 18671-97-1 ]

Reference： [1] Chemistry Letters, 1984, p. 323 - 326

8
[ 2427-71-6 ]
[ 1448-87-9 ]
[ 18671-97-1 ]

Reference： [1] Chemistry Letters, 1984, p. 323 - 326

9
[ 89938-22-7 ]
[ 18671-97-1 ]

Reference： [1] Journal of the Chemical Society, 1949, p. 1260,1268

10
[ 859307-61-2 ]
[ 18671-97-1 ]

Reference： [1] Journal of the Chemical Society, 1949, p. 1260,1268

11
[ 610-40-2 ]
[ 18671-97-1 ]

Reference： [1] Journal of the Chemical Society, 1949, p. 1260,1268

[ 18671-97-1 ] Synthesis Path-Downstream 1~88

1
[ 3529-08-6 ]
[ 18671-97-1 ]
(6-chloro-quinoxalin-2-yl)-(3-piperidino-propyl)-amine [ No CAS ]

Reference： [1]Journal of the Chemical Society,1949,p. 1260,1268

2
[ 18671-97-1 ]
[ 100-36-7 ]
N,N-diethyl-N'-(6-chloro-quinoxalin-2-yl)-ethylenediamine [ No CAS ]

Reference： [1]Journal of the Chemical Society,1949,p. 1260,1268

3
[ 2427-71-6 ]
[ 18671-97-1 ]

Reference： [1]Heterocycles,1985,vol. 23,p. 2025 - 2034
[2]Heterocycles,1985,vol. 23,p. 2603 - 2611
[3]Journal of the Chemical Society,1949,p. 1260,1268

4
[ 110-85-0 ]
[ 18671-97-1 ]
[ 55686-92-5 ]

Reference： [1]Journal of Medicinal Chemistry,1981,vol. 24,p. 93 - 101

5
[ 109-01-3 ]
[ 18671-97-1 ]
VUF 6886 [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
94%	at 160℃; for 0.0833333h;Microwave irradiation;	Example 7; 6-Chloro-2-(4-methylpiperazinyl)-quinoxaline (VUF6886); <strong>[18671-97-1]2,6-Dichloroquinoxaline</strong> (300 mg) and N-methylpiperazine (2.0 mL) were added to a microwave tube and heated at 160 C. for 5 minutes. After completion the obtained liquid was diluted with water and stirred for 20 minutes. The resulting suspension was filtered and washed with water. Residual water was removed by drying in vacuo, yielding 369 mg (94%) of product. Mp 151.2-151.8 C.; 1H NMR (CDCl3): delta (ppm) 8.55 (s, 1H), 7.84 (d, J=2.2 Hz, 1H), 7.59 (d, J=8.9 Hz, 1H), 7.48 (dd, J=2.2 Hz, J=8.9 Hz, 1H), 3.80 (t, J=5.0 Hz, 1H), 2.56 (t, j=5.1 Hz, 1H), 2.36 (s, 3H).

Reference： [1]Patent: US2010/16293,2010,A1 .Location in patent: Page/Page column 11
[2]Journal of Medicinal Chemistry,2008,vol. 51,p. 2457 - 2467
[3]Journal of Medicinal Chemistry,1981,vol. 24,p. 93 - 101

6
[ 18671-97-1 ]
[ 824-79-3 ]
6-chloroquinoxalin-2-yl 4-methylbenzenesulfonate [ No CAS ]

Reference： [1]Heterocycles,1987,vol. 26,p. 1215 - 1220

7
[ 18671-97-1 ]
[ 120-80-9 ]
2-(6-Chloro-quinoxalin-2-yloxy)-phenol [ No CAS ]

Reference： [1]Heterocycles,1984,vol. 22,p. 2581 - 2585

8
[ 18671-97-1 ]
[ 123-31-9 ]
[ 76578-79-5 ]

Yield	Reaction Conditions	Operation in experiment
93.5%		Under nitrogen protection, 12.7 g (0.115 mol) of hydroquinone and 4.3 g (0.105 mol) of sodium hydroxide were weighed and 75 g of toluene was added to warm the reaction to 85 C. for 0.5 h. The temperature was then transferred to a constant pressure dropping funnel for use. Under nitrogen protection, 20.2 g (0.1 mol) of <strong>[18671-97-1]2,6-dichloroquinoxaline</strong> and 250 g of toluene were injected, and the temperature was raised to 100C. The prepared sodium salt of hydroquinone was added dropwise, and was dripped for 1 hour. After the addition was complete, the temperature was kept for 6 hours. , Sampling tracking, <strong>[18671-97-1]2,6-dichloroquinoxaline</strong> content below 0.5% Qualified After cooling to room temperature, suction filter cake dry and wash with hot water to neutrality4-(6-chloro-2quinoxalinyloxy)phenol 25.8 g, content 98.8%, yield 93.5%.
93.5%		Weigh 12.7 g (0.115 mol) of hydroquinone and 4.3 g (0.105 mol) of sodium hydroxide under nitrogen protection and add 75 g of toluene to lThe reaction was warmed to 85C for 0.5 h, and the temperature was transferred to a constant pressure dropping funnel for use. Under nitrogen protection, 20.2g (0.1mol) 2,6-diChloroquinoxaline and 250 g toluene, warmed up to 100 C, drop the prepared sodium salt of hydroquinone, 1h drops, after the completion of the dropTemperature 6h, sample tracking, <strong>[18671-97-1]2,6-dichloroquinoxaline</strong> content below 0.5% Qualified After cooling to room temperature, suction filter cake dry with hot waterThe mixture was washed to neutrality to obtain 25.8 g of 4-(6-chloro-2quinoxalinyloxy)phenol with a content of 98.8% and a yield of 93.5%.

Reference： [1]Patent: CN107915686,2018,A .Location in patent: Paragraph 0021; 0025
[2]Patent: CN107739343,2018,A .Location in patent: Paragraph 0023; 0027; 0031; 0035; 0039
[3]Heterocycles,1984,vol. 22,p. 2581 - 2585

9
[ 18671-97-1 ]
[ 123-31-9 ]
C₂₂H₁₂Cl₂N₄O₂ [ No CAS ]

Reference： [1]Heterocycles,1984,vol. 22,p. 2581 - 2585

10
[ 18671-97-1 ]
[ 60-34-4 ]
[ 146306-32-3 ]

Reference： [1]Journal of Heterocyclic Chemistry,1992,vol. 29,p. 1337 - 1339

11
[ 18671-97-1 ]
[ 108-46-3 ]
3-(6-Chloro-quinoxalin-2-yloxy)-phenol [ No CAS ]

Reference： [1]Heterocycles,1984,vol. 22,p. 2581 - 2585

12
[ 18671-97-1 ]
[ 1448-87-9 ]

Reference： [1]Heterocycles,1987,vol. 26,p. 1215 - 1220

13
[ 18671-97-1 ]
[ 78104-65-1 ]

Reference： [1]Journal of Heterocyclic Chemistry,1990,vol. 27,p. 1119 - 1122
[2]Journal of Heterocyclic Chemistry,1989,vol. 26,p. 871 - 873

14
[ 18671-97-1 ]
[ 112080-05-4 ]

Reference： [1]Heterocycles,1987,vol. 26,p. 1215 - 1220
[2]Heterocycles,1987,vol. 26,p. 1215 - 1220

15
[ 18671-97-1 ]
[ 98416-99-0 ]

Reference： [1]Heterocycles,1985,vol. 23,p. 2025 - 2034

16
[ 18671-97-1 ]
[ 61144-09-0 ]

Reference： [1]Heterocycles,1985,vol. 23,p. 2025 - 2034

17
[ 2427-71-6 ]
[ 1448-87-9 ]
[ 18671-97-1 ]

Reference： [1]Chemistry Letters,1984,p. 323 - 326

18
[ 18671-97-1 ]
2-[4-(6-chloro-quinoxalin-2-yloxy)-phenoxy]-N-pyridin-3-ylmethyl-propionamide [ No CAS ]

Reference： [1]Heterocyclic Communications,2005,vol. 11,p. 403 - 406

19
[ 18671-97-1 ]
2-[4-(6-chloro-quinoxalin-2-yloxy)-phenoxy]-N-cyclopropylmethyl-propionamide [ No CAS ]

Reference： [1]Heterocyclic Communications,2005,vol. 11,p. 403 - 406

20
[ 18671-97-1 ]
2-[4-(6-chloro-quinoxalin-2-yloxy)-phenoxy]-N-pyridin-4-ylmethyl-propionamide [ No CAS ]

Reference： [1]Heterocyclic Communications,2005,vol. 11,p. 403 - 406

21
[ 18671-97-1 ]
2-[4-(6-chloro-quinoxalin-2-yloxy)-phenoxy]-N-pyridin-2-ylmethyl-propionamide [ No CAS ]

Reference： [1]Heterocyclic Communications,2005,vol. 11,p. 403 - 406

22
[ 18671-97-1 ]
N-benzo[1,3]dioxol-5-ylmethyl-2-[4-(6-chloro-quinoxalin-2-yloxy)-phenoxy]-propionamide [ No CAS ]

Reference： [1]Heterocyclic Communications,2005,vol. 11,p. 403 - 406

23
[ 18671-97-1 ]
7-Chloro-2-hydroxymethylthieno[2,3-b]quinoxaline [ No CAS ]

Reference： [1]Journal of the Chemical Society. Perkin Transactions 1 (2001),2001,p. 978 - 984

24
[ 18671-97-1 ]
[ 352197-32-1 ]

Reference： [1]Journal of the Chemical Society. Perkin Transactions 1 (2001),2001,p. 978 - 984

25
[ 18671-97-1 ]
2,3-Dibromo-7-chloro-1-ethoxy-4,5-dihydropyrrolo[1,2-a]quinoxaline [ No CAS ]

Reference： [1]Journal of the Chemical Society. Perkin Transactions 1 (2001),2001,p. 978 - 984

26
[ 18671-97-1 ]
[ 352197-28-5 ]

Reference： [1]Journal of the Chemical Society. Perkin Transactions 1 (2001),2001,p. 978 - 984

27
[ 18671-97-1 ]
(Z)-6-Chloro-2-[1,2-dibromo-3-(3-bromotetrahydropyran-2-yloxy)prop-1-en-1-yl]quinoxaline [ No CAS ]

Reference： [1]Journal of the Chemical Society. Perkin Transactions 1 (2001),2001,p. 978 - 984

28
[ 18671-97-1 ]
[ 352197-24-1 ]

Reference： [1]Journal of the Chemical Society. Perkin Transactions 1 (2001),2001,p. 978 - 984

29
[ 18671-97-1 ]
6-chloro-2-ethynyl-quinoxaline [ No CAS ]