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[ CAS No. 2379-60-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Limited Quantity USD 15-60
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Inaccessible (Haz class 6.1), International USD 150+
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Chemical Structure| 2379-60-4
Chemical Structure| 2379-60-4
Structure of 2379-60-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2379-60-4 ]

CAS No. :2379-60-4 MDL No. :MFCD00454905
Formula : C8H3Cl2N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :SFJCUOAQTGDBPO-UHFFFAOYSA-N
M.W : 244.03 Pubchem ID :689090
Synonyms :

Calculated chemistry of [ 2379-60-4 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 58.38
TPSA : 71.6 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.75
Log Po/w (XLOGP3) : 3.32
Log Po/w (WLOGP) : 2.84
Log Po/w (MLOGP) : 1.75
Log Po/w (SILICOS-IT) : 1.02
Consensus Log Po/w : 2.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.87
Solubility : 0.0328 mg/ml ; 0.000134 mol/l
Class : Soluble
Log S (Ali) : -4.5
Solubility : 0.00772 mg/ml ; 0.0000316 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.95
Solubility : 0.0276 mg/ml ; 0.000113 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.13

Safety of [ 2379-60-4 ]

Signal Word:Danger Class:8,6.1
Precautionary Statements:P261-P280-P301+P310-P305+P351+P338 UN#:2923
Hazard Statements:H301-H315-H318-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 2379-60-4 ]

* 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.

  • Downstream synthetic route of [ 2379-60-4 ]

[ 2379-60-4 ] Synthesis Path-Downstream   1~85

  • 1
  • [ 2379-60-4 ]
  • [ 100-36-7 ]
  • <i>N</i>,<i>N</i>-diethyl-<i>N</i>'-(3-chloro-6-nitro-quinoxalin-2-yl)-ethylenediamine [ No CAS ]
  • 2
  • [ 2379-60-4 ]
  • [ 100-36-7 ]
  • <i>N</i>,<i>N</i>-diethyl-<i>N</i>'-(3-chloro-7-nitro-quinoxalin-2-yl)-ethylenediamine [ No CAS ]
  • 3
  • [ 2379-56-8 ]
  • [ 2379-60-4 ]
YieldReaction ConditionsOperation in experiment
87% With thionyl chloride; N,N-dimethyl-formamide; In 1,2-dichloro-ethane; for 2h;Reflux; 6-Nitroquinoxaline-2,3-(1H,4H)-dione (12 g, 59.0 mmol), thionylchloride (28.1 g, 236 mmol) and catalytic amount of dimethylformamide (0.86 g, 11.8 mmol) were dissolved in dichloroethane solvent, followed by reflux stirring for 2 hours. Upon completion of the reaction, the solvent was eliminated. The temperature was lowered to 05C. to solidify the product. The resulting solid was filtered, and dried under reduced pressure. As a result, 12.3 g of a target compound was obtained (87% yield). Mass (M+H +): 244.1 1H NMR (300 MHz, DMSO-d6): delta8.31 (d, J=9.15 Hz, 1H), 8.60 (d, J=9.15 Hz, 1H), 8.88 (s, 1H).
60% With trichlorophosphate; In N,N-dimethyl-formamide; at 90℃;Inert atmosphere; General procedure: POCl3 (75 mL, 800 mmol) was slowly added to a two-neck, 250 mL flask with 2a (16.20 g, 100 mmol) under N2, followed by DMF (15 mL, 200 mmol). The resultant solution was heated to reflux (90 C) with vigorous stirring for 8 h. After completion, the reaction was cooled to room temperature and poured into ice water. The solid obtained was filtered, washed with water and recrystallized from CH2Cl2 to give 3a as white solid (16.13 g, 81 %).
  • 4
  • [ 2379-60-4 ]
  • [ 3433-37-2 ]
  • [ 73332-40-8 ]
  • [ 73332-39-5 ]
YieldReaction ConditionsOperation in experiment
With triethylamine; In N-methyl-acetamide; dichloromethane; water; ethyl acetate; EXAMPLE 4 1,2,3,4,4a,5-Hexahydro-9-nitropyrido[1',2':4,5][1,4]oxazino[2,3-b]quinoxaline and 1,2,3,4,4a,5-hexahydro-10-nitropyrido[1',2':4,5][1,4]oxazino[2,3-b]quinoxaline A mixture of 36.6 g. of <strong>[2379-60-4]6-nitro-2,3-dichloroquinoxaline</strong>, 17.3 g. of 2-piperidinomethanol, 60 ml. of triethylamine and 500 ml. of dimethylformamide is stirred at room temperature for 4 hours, heated on a steam bath for 48 hours, diluted with 700 ml. of water and cooled overnight. The water is decanted and the residue taken up in dichloromethane, washed with water and passed through Magnesol. The filtrate is concentrated to an oil which is dissolved in 150 ml. of ethyl acetate and cooled. The resulting crystals are recovered by filtration and recrystallized from ethyl acetate giving 1,2,3,4,4a,5-hexahydro-9-nitropyrido[1',2':4,5][1,4]oxazino[2,3-b]quinoxaline, m.p. 151-154 C. The mother liquor from the first precipitation is concentrated to remove the solvent and then triturated with ether to provide a second fraction. This second fraction is boiled with the mother liquor from the first fraction providing as insoluble matter 1,2,3,4,4a,5-hexahydro-10-nitropyrido[1',2':4,5][1,4]oxazino[2,3-b]quinoxaline, m.p. 226-229 C.
  • 5
  • [ 2379-60-4 ]
  • [ 3433-37-2 ]
  • [ 73332-39-5 ]
  • 6
  • [ 23474-98-8 ]
  • [ 2379-60-4 ]
  • [ 19983-94-9 ]
  • 7
  • [ 14543-45-4 ]
  • [ 2379-60-4 ]
  • [ 31640-09-2 ]
  • 8
  • [ 2379-60-4 ]
  • [ 620-51-9 ]
  • [ 35252-30-3 ]
  • 9
  • [ 2379-60-4 ]
  • [ 137-97-3 ]
  • [ 35252-26-7 ]
  • 10
  • [ 2379-60-4 ]
  • [ 1219-84-7 ]
  • [ 35251-90-2 ]
  • 11
  • [ 2379-60-4 ]
  • [ 1226-64-8 ]
  • [ 35251-94-6 ]
  • 12
  • [ 2379-60-4 ]
  • [ 2646-30-2 ]
  • [ 31102-73-5 ]
  • 13
  • [ 2379-60-4 ]
  • [ 2646-30-2 ]
  • [ 31102-73-5 ]
  • [ 31102-86-0 ]
  • 14
  • [ 2379-60-4 ]
  • [ 1516-38-7 ]
  • [ 31102-75-7 ]
  • [ 31102-88-2 ]
  • 15
  • [ 2379-60-4 ]
  • [ 2059-75-8 ]
  • [ 35251-92-4 ]
  • 16
  • [ 2379-60-4 ]
  • [ 2055-46-1 ]
  • [ 23120-32-3 ]
  • 17
  • [ 2379-60-4 ]
  • [ 137-07-5 ]
  • [ 19843-54-0 ]
  • 18
  • [ 2379-60-4 ]
  • [ 134469-07-1 ]
  • 2-nitro-benzo[4',5']imidazo[2',1':2,3]thiazolo[4,5-<i>b</i>]quinoxaline [ No CAS ]
  • 19
  • [ 2379-60-4 ]
  • [ 60-23-1 ]
  • 7-nitro-3,4-dihydro-2<i>H</i>-[1,4]thiazino[2,3-<i>b</i>]quinoxaline [ No CAS ]
  • 20
  • [ 2379-60-4 ]
  • [ 25369-78-2 ]
  • 10-chloro-2-nitro-benzo[4',5']imidazo[2',1':2,3]thiazolo[4,5-<i>b</i>]quinoxaline [ No CAS ]
  • 21
  • [ 2379-60-4 ]
  • [ 32973-83-4 ]
  • 2-chloro-10-nitro-[1,4]dithiino[2,3-<i>b</i>;5,6-<i>b</i>']diquinoxaline [ No CAS ]
  • 22
  • [ 2379-60-4 ]
  • [ 102-08-9 ]
  • [ 35242-74-1 ]
  • 23
  • [ 2379-60-4 ]
  • [ 23451-96-9 ]
  • [ 31649-34-0 ]
  • 24
  • [ 2379-60-4 ]
  • [ 23451-96-9 ]
  • [ 19843-55-1 ]
  • 25
  • [ 2379-60-4 ]
  • [ 27231-36-3 ]
  • 10-methyl-2-nitro-benzo[4',5']imidazo[2',1':2,3]thiazolo[4,5-<i>b</i>]quinoxaline [ No CAS ]
  • 26
  • [ 2379-60-4 ]
  • [ 1516-37-6 ]
  • [ 31102-87-1 ]
  • [ 31102-74-6 ]
  • 27
  • [ 2379-60-4 ]
  • [ 1220-00-4 ]
  • [ 35251-87-7 ]
  • 28
  • [ 2379-60-4 ]
  • [ 3696-23-9 ]
  • [ 31102-72-4 ]
  • 29
  • [ 2379-60-4 ]
  • [ 3696-23-9 ]
  • [ 31102-72-4 ]
  • [ 31102-85-9 ]
  • 30
  • [ 2379-60-4 ]
  • [ 621-01-2 ]
  • [ 35242-79-6 ]
  • 33
  • [ 504-29-0 ]
  • [ 2379-60-4 ]
  • [ 143702-64-1 ]
  • 34
  • [ 504-29-0 ]
  • [ 2379-60-4 ]
  • [ 143702-64-1 ]
  • [ 143702-78-7 ]
  • 35
  • [ 504-29-0 ]
  • [ 2379-60-4 ]
  • [ 143702-64-1 ]
  • 2-(pyrid-2'-yl)amino-3-chloro-6-nitroquinoxaline [ No CAS ]
  • 36
  • [ 1603-41-4 ]
  • [ 2379-60-4 ]
  • [ 143702-71-0 ]
  • 2-(5'-methylpyrid-2'-yl)amino-3-chloro-6-nitroquinoxaline [ No CAS ]
  • 37
  • [ 695-34-1 ]
  • [ 2379-60-4 ]
  • [ 143702-71-0 ]
  • 2-methyl-8-nitropyrido<1',2':1,2>imidazo<4,5-b>quinoxaline [ No CAS ]
  • 38
  • [ 695-34-1 ]
  • [ 2379-60-4 ]
  • [ 143702-65-2 ]
  • 39
  • [ 695-34-1 ]
  • [ 2379-60-4 ]
  • [ 143702-65-2 ]
  • [ 143702-79-8 ]
  • 40
  • [ 695-34-1 ]
  • [ 2379-60-4 ]
  • [ 143702-65-2 ]
  • 2-(4'-methylpyrid-2'-yl)amino-3-chloro-6-nitroquinoxaline [ No CAS ]
  • 41
  • [ 2379-60-4 ]
  • [ 1752-30-3 ]
  • 7-nitro-3-amino-2-imino-2,3-dihydrothiazolo<4,5-b>quinoxaline hydrochloride [ No CAS ]
  • 42
  • [ 2379-60-4 ]
  • [ 64262-23-3 ]
  • [ 64262-14-2 ]
  • 43
  • [ 2379-60-4 ]
  • [ 24016-03-3 ]
  • [ 143702-66-3 ]
  • [ 143702-80-1 ]
  • 47
  • [ 2379-60-4 ]
  • 2,10-Dinitro-6,13-dithia-5,7,12,14-tetraaza-pentacene [ No CAS ]
  • 48
  • [ 2362-64-3 ]
  • [ 2379-60-4 ]
  • [ 103593-93-7 ]
  • 49
  • [ 2379-60-4 ]
  • [ 62-55-5 ]
  • [ 103593-92-6 ]
  • 51
  • [ 2379-56-8 ]
  • [ 2379-60-4 ]
YieldReaction ConditionsOperation in experiment
93% With thionyl chloride; N,N-dimethyl-formamide; for 1h;Reflux; General procedure: N,N-Dimethylformamide (0.5 mg, 0.0673 mmol) was added dropwise to a slurry of 2,3-dihydroxyquinoxaline (2.0 g,12.3 mmol) and thionyl chloride (2.92 g, 24.6 mmol) in1-chlorobutane (20 mL). The mixture was refluxed for 1h.Then cooled to ambient temperature, the obtained needles were filtered, washed with ethyl ether, and dried.
With thionyl chloride; N,N-dimethyl-formamide; for 2h;Reflux; General procedure: A solution of oxalic acid in 4 N HCl (5 mL) was added to a stirring solution of the diamine (1:1) in 4 N HCl (15 mL) and the reaction mixture was refluxed for 2 h. The solution was cooled to room temperature and the precipitate filtered by suction, washed with water and freeze-dried. The resulting 2,3-dihydroxyquinoxaline 11 was dissolved in thionyl chloride (5 mL). A catalytic amount of N,N-dimethylformamide (0.01 equiv) was added to the solution which was stirred under reflux for 2 h. The reaction mixture was cooled to room temperature and concentrated under vacuum. Water (10 mL) was added to the solid on an ice bath and the slurry was stirred for 30 min at room temperature, after which the solid was filtered and washed with water. The precipitate was taken up in a minimum amount of DCM and filtered through a silica column and eluted with DCM.
YieldReaction ConditionsOperation in experiment
General procedure: That 1 g O-phenylendiamine, 1.28 g oxalic acid and 3 g 200 - 300 mesh silica gel in the reaction bottle, adding 15 ml toluene, 110 C lower reaction 5 hours, the reaction is finished, by adding 8.4 ml phosphorus oxychloride and 5 ml DMF, 110 C continues reaction under 1 hour, the reaction is finished, adding 50 ml ice water quenching, adding 50 ml ethyl acetate, filtration, liquid, to continue to use the water layer is extracted with ethyl acetate, the combined ethyl acetate, washed with saturated sodium chloride, dried with anhydrous sodium sulfate, filtered, reduced-pressure drying to obtain white solid, yield 92%
  • 54
  • [ 75-15-0 ]
  • [ 2379-60-4 ]
  • [ 143-33-9 ]
  • 7-nitro-1,4-dithiino[2,3-b]quinoxaline-2,3-dicarbonitrile [ No CAS ]
  • 55
  • [ 2379-60-4 ]
  • [ 105-56-6 ]
  • 3-chloro-2-(ethoxycarbonylcyanomethylene)-6-nitro-1,2-dihydroquinoxaline [ No CAS ]
  • (3-chloro-7-nitro-1<i>H</i>-quinoxalin-2-ylidene)-cyano-acetic acid ethyl ester [ No CAS ]
  • 56
  • [ 2379-60-4 ]
  • [ 109-77-3 ]
  • 3-chloro-2-(dicyanomethylene)-6-nitro-1,2-dihydroquinoxaline [ No CAS ]
  • 2-(3-chloro-7-nitro-1<i>H</i>-quinoxalin-2-ylidene)-malononitrile [ No CAS ]
  • 62
  • [ 2379-60-4 ]
  • C22H29N5O4 [ No CAS ]
  • 63
  • [ 2379-60-4 ]
  • C23H31N5O4 [ No CAS ]
  • 66
  • [ 2379-60-4 ]
  • 6-acetamido-2-methoxy-3-piperidin-1-ylquinoxaline [ No CAS ]
  • 67
  • [ 2379-60-4 ]
  • 6-benzamido-2-methoxy-3-i-propylaminoquinoxaline [ No CAS ]
  • 68
  • [ 2379-60-4 ]
  • [ 862123-58-8 ]
  • 69
  • [ 2379-60-4 ]
  • 2-methoxy-6-(2-methoxyacetamido)-3-pyrrolidin-1-ylquinoxaline [ No CAS ]
  • 70
  • [ 2379-60-4 ]
  • 6-benzamido-2-methoxy-3-n-propylaminoquinoxaline [ No CAS ]
  • 71
  • [ 2379-60-4 ]
  • 6-benzamido-3-diethylamino-2-methoxyquinoxaline [ No CAS ]
  • 72
  • [ 2379-60-4 ]
  • 1-(2-methoxy-3-i-propylaminoquinoxalin-6-yl)-3-phenylurea [ No CAS ]
  • 73
  • [ 2379-60-4 ]
  • 6-(2-furancarboxamido)-2-methoxy-3-pyrrolidin-1-ylquinoxaline [ No CAS ]
  • 74
  • [ 2379-60-4 ]
  • 6-cyclopropanecarboxamido-2-methoxy-3-piperidin-1-ylquinoxaline [ No CAS ]
  • 75
  • [ 2379-60-4 ]
  • 6-(3,3-dimethylbutyramido)-2-methoxy-3-morpholin-4-ylquinoxaline [ No CAS ]
  • 76
  • [ 2379-60-4 ]
  • 2-methoxy-3-morpholin-4-yl-6-(2-thiophenecarboxamido)quinoxaline [ No CAS ]
  • 77
  • [ 2379-60-4 ]
  • 1-(2-methoxy-3-n-propylaminoquinoxalin-6-yl)-3-phenylurea [ No CAS ]
  • 78
  • [ 2379-60-4 ]
  • 1-(3-diethylamino-2-methoxyquinoxalin-6-yl)-3-phenylurea [ No CAS ]
  • 79
  • [ 2379-60-4 ]
  • 6-benzamido-2-methoxy-3-piperidin-1-ylquinoxaline [ No CAS ]
  • 80
  • [ 2379-60-4 ]
  • 6-benzamido-3-benzylamino-2-methoxyquinoxaline [ No CAS ]
  • 81
  • [ 2379-60-4 ]
  • 1-(3-benzylamino-2-methoxyquinoxalin-6-yl)-3-phenylurea [ No CAS ]
  • 82
  • [ 2379-60-4 ]
  • 6-cyclohexanecarboxamido-2-methoxy-3-pyrrolidin-1-ylquinoxaline [ No CAS ]
  • 83
  • [ 2379-60-4 ]
  • 6-(2-fluorobenzamido)-2-methoxy-3-(4-methylpiperazin-1-yl)quinoxaline [ No CAS ]
  • 84
  • [ 2379-60-4 ]
  • 6-(4-chlorobenzamido)-2-methoxy-3-(4-methylpiperazin-1-yl)quinoxaline [ No CAS ]
  • 85
  • [ 2379-60-4 ]
  • 6-(2-chlorobenzamido)-2-methoxy-3-piperidin-1-ylquinoxaline [ No CAS ]
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