[ CAS No. 25983-14-6 ]

Name: 25983-14-6|2,3,6,7-Tetrachloroquinoxaline|98%
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COA NMR CNMR HPLC LC-MS

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Product Details of [ 25983-14-6 ]

CAS No. :	25983-14-6	MDL No. :	MFCD00012333
Formula :	C₈H₂Cl₄N₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	N/A
M.W :	267.93 g/mol	Pubchem ID :	-
Synonyms :

Calculated chemistry of of [ 25983-14-6 ]

Physicochemical Properties

Num. heavy atoms :	14
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 :	59.58
TPSA :	25.78 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.45
Log Po/w (XLOGP3) :	4.39
Log Po/w (WLOGP) :	4.24
Log Po/w (MLOGP) :	3.13
Log Po/w (SILICOS-IT) :	4.46
Consensus Log Po/w :	3.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.8
Solubility :	0.00429 mg/ml ; 0.000016 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.65
Solubility :	0.00602 mg/ml ; 0.0000225 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.79
Solubility :	0.000432 mg/ml ; 0.00000161 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

Safety of [ 25983-14-6 ]

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 [ 25983-14-6 ]

* 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 [ 25983-14-6 ]
Downstream synthetic route of [ 25983-14-6 ]

[ 25983-14-6 ] Synthesis Path-Upstream 1~1

1
[ 25983-14-6 ]
[ 2213-63-0 ]

Reference： [1] Patent: US4358307, 1982, A,

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[ 25983-14-6 ]

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P102	Keep out of reach of children.
P103	Read label before use
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Code	Phrase
P201	Obtain special instructions before use.
P202	Do not handle until all safety precautions have been read and understood.
P210	Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
P211	Do not spray on an open flame or other ignition source.
P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
P231	Handle under inert gas.
P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
P235	Keep cool
P240	Ground/bond container and receiving equipment.
P241	Use explosion-proof electrical/ventilating/lighting/equipment.
P242	Use only non-sparking tools.
P243	Take precautionary measures against static discharge.
P244	Keep reduction valves free from grease and oil.
P250	Do not subject to grinding/shock/friction.
P251	Pressurized container: Do not pierce or burn, even after use.
P260	Do not breathe dust/fume/gas/mist/vapours/spray.
P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
P271	Use only outdoors or in a well-ventilated area.
P272	Contaminated work clothing should not be allowed out of the workplace.
P273	Avoid release to the environment.
P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
P282	Wear cold insulating gloves/face shield/eye protection.
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P284	Wear respiratory protection.
P285	In case of inadequate ventilation wear respiratory protection.
P231 + P232	Handle under inert gas. Protect from moisture.
P235 + P410	Keep cool. Protect from sunlight.
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P320
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P321
P322
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P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
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P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
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P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
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P401
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P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
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Yield	Reaction Conditions	Operation in experiment
100%	With hydrazine hydrate In ethanol at 25℃; for 16h;
	With hydrazine hydrate In ethanol	24.a (a) (a) Preparation of 2,6,7-Trichloro-3-hydrazinoquinoxaline 2,3,6,7-Tetrachloroquinoxaline (4.4 g., 0.016 mole) and 1.76 g. (0.035 mole) of hydrazine hydrate in ethanol (60 ml.) were stirred overnight at room temperature. The thick slurry was filtered and washed with ethanol to afford 4.9 g. of crude 2,6,7-trichloro-3-hydrazinoquinoxaline, m.p. <260° C. Mass spectrum: m/e, 262 (P); m/e, 264 (P+2).
	With hydrazine hydrate In ethanol	24.a (a) (a) Preparation of 2,6,7-Trichloro-3-hydrazinoquinoxaline 2,3,6,7-Tetrachloroquinoxaline (4.4 g., 0.016 mole) and 1.76 g. (0.035 mole) of hydrazine hydrate in ethanol (60 ml.) were stirred overnight at room temperature. The thick slurry was filtered and washed with ethanol to afford 4.9 g. of crude 2,6,7-trichloro-3-hydrazinoquinoxaline, m.p. <260° C. Mass spectrum: m/e, 262 (P); m/e, 264 (P+2).

Yield	Reaction Conditions	Operation in experiment
	With trichlorophosphate for 16h; Heating; Yield given;
	With phosphorus pentachloride; trichlorophosphate
	With N,N-dimethyl-formamide; trichlorophosphate In toluene at 110℃; for 1h;

Yield	Reaction Conditions	Operation in experiment
71%	With ammonia In 1-methyl-pyrrolidin-2-one at 20℃; for 1.33333h;
	With ammonia In N,N-dimethyl-formamide at 0 - 20℃; for 0.583333h;
	With ammonia In DMF (N,N-dimethyl-formamide) at 0 - 20℃; for 0.583333h;	59 (6,7-Dichloro-3-methylsulfonylquinoxalin-2-yl)amine Dry ammonia gas was bubbled through a solution of tetrachloroquinoxaline (260 mg, 0.97 mmol) in dry DMF (20 ml), while stirring at 0° C. After 20 minutes, the reaction was allowed to warm to room temperature and bubbling was continued for an additional 15 minutes. The reaction mixture was then concentrated to dryness in vacuo. To a suspension of the resulting 2,6,7-trichloro-3-aminoquinoxaline in DMF was added methanesulfinic acid sodium salt (230 mg, 2.2 mmol). The reaction was stirred overnight at room temperature. After removing the solvent in vacuo, the residue was taken up in ethyl acetate and water. The layers were separated and the aqueous layer was extracted twice with ethyl acetate. The organic layers were combined and evaporated in vacuo. (6,7-Dichloro-3-methylsulfonylquinoxalin-2-yl)amine was purified by flash column chromatography using ethyl acetate:hexane 1:3 to obtain a yellow solid.1H NMR (CDCl3): δ 3.43 (s, 3H), 6.14 (brd s, 2H), 7.81 (s, 1H), 8.05 (s, 1H).MS (APCI positive) 291.9.

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: aq. hydrochloric acid / Heating 2: POCl₃; PCl₅
	Multi-step reaction with 2 steps 1: 24 h / Heating 2: POCl₃ / 16 h / Heating
	Multi-step reaction with 2 steps 1: 91 percent / 16 h / Heating 2: 66 percent / POCl₃ / 16 h / Heating

[ CAS No. 25983-14-6 ]

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