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

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Chemical Structure| 18671-97-1
Chemical Structure| 18671-97-1
Structure of 18671-97-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 18671-97-1 ]

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Product Citations

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 ]      Expand+

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 ?2

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.

  • Downstream synthetic route of [ 18671-97-1 ]

[ 18671-97-1 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 18671-97-1 ]
  • [ 64-17-5 ]
  • [ 94050-90-5 ]
  • [ 76578-14-8 ]
  • 2
  • [ 18671-97-1 ]
  • [ 94050-90-5 ]
  • [ 94051-08-8 ]
YieldReaction ConditionsOperation in experiment
97% N, N-dimethylformamide (DMF) (40 mL) was added to a 100 mL reaction flask, and (R) -2- (4-hydroxyphenoxy) Acid (3.0 g, 0.02 mol) was added to the reaction flask and stirred to dissolve. At room temperature, potassium carbonate (4.46 g, 0.033 mol), stirring was continued for 15 to 30 minutes, the temperature was raised to 75 C, and the mixture was stirred for 2 hours. 2,6-dichloroquinoxaline (3.28 g, 0.02 mol) and the temperature was raised to 145 C for 6 h. After completion of the reaction, the mixture was cooled to room temperature, and the reaction solution was poured into ice water (250 mL) and dropped Hydrochloric acid to pH = 4 to 5, filtered, washed with water and dried to give a yellow solid (R) -2- (4 - ((6-chloroquinoxalin-2-yl) oxy) Phenoxy) propionic acid, 5.55 g, The yield was 97%.
97% N, N-dimethylformamide (DMF) (40 mL) was added to a 100 mL reaction flask,(R) -2- (4-hydroxyphenoxy) propionic acid (3.00 g, 0.02 mol) was added to the reaction flask,Stirring dissolved.in room temperature,Potassium carbonate (4.46 g, 0.03 mol) was slowly added in portions,Continue stirring for 15 ~ 30min,Heated to 75 C stirring 2h,Was slowly added 2,6-dichloroquinoxaline (3.28 g, 0.02 mol)The temperature was raised to 145 C for 6 h.After the reaction,Cooled to room temperature,The reaction solution was poured into ice water (250 mL)Dropping dilute hydrochloric acid to pH = 4 to 5,Filter, washed,Dried to give 5.55 g of a yellow solid (R) -2- (4 - ((6-chloroquinoxalin-2-yl) oxy) phenoxy) propionic acid in 97% yield.
97% Was added to a 100 mL reaction flaskN, N-dimethylformamide (DMF) (40 mL)(R) -2- (4-hydroxyphenoxy) propionic acid (3.00 g, 0.02 mol) was added to the reaction flask,Stirring dissolved.Potassium carbonate (4.46 g, 0.033 mol) was slowly added portionwise at room temperature,Continue stirring for 15 ~ 30min, heating to 75 stirring 2h,2,6-dichloroquinoxaline (3.28 g, 0.02 mol) was added slowly,The temperature was raised to 145 C for 6 h. After completion of the reaction, the mixture was cooled to room temperature,The reaction solution was poured into ice water (150 mL), diluted hydrochloric acid was added dropwise to pH = 4 to 5, filtered, washed with water and dried to give a yellow solid(R) -2- (4 - ((6-chloroquinoxalin-2-yl) oxy) phenoxy) propionic acid in a yield of 97%.
97% N, N-dimethylformamide (DMF) (40 mL) was added to a 100 mL reaction flask,(R) -2- (4-hydroxyphenoxy) propionic acid (3.00 g, 0.02 mol) was added to the reaction flask,Stirring dissolved. Potassium carbonate (4.46 g, 0.033 mol) was slowly added portionwise at room temperature,Continue stirring for 15 ~ 30min, heating to 75 stirring 2h,Was slowly added 2,6-dichloroquinoxaline (3.28 g, 0.02 mol)The temperature was raised to 145 C for 6 h. After the reaction,Cooled to room temperature,The reaction solution was poured into ice water (250 mL)Dropping dilute hydrochloric acid to pH = 4 to 5,Washed,Dried to give a yellow solid (R) -2- (4 - ((6-chloroquinoxalin-2-yl) oxy)Phenoxy) propionic acid in a yield of 97%.
97% N, N-dimethylformamide (DMF) (40 mL) was added to a 100 mL reaction flask,(R) -2- (4-hydroxyphenoxy) propionic acid (3.0 g, 0.02 mol) was added to the reaction flask,Stirring dissolved.in room temperature,Potassium carbonate (4.46 g, 0.03 mol) was slowly added in portions,Continue stirring for 15 ~ 30min,Heated to 75 C stirring 2h,2,6-dichloroquinoxaline (3.28 g, 0.0165 mol) was slowly added,The temperature was raised to 145 C for 6 h.After the reaction,Cooled to room temperature,The reaction solution was poured into ice water (150 mL)Dropping dilute hydrochloric acid to pH = 4 ~ 5, filtration, washing,Dried to give a yellow solid (R) -2- (4 - ((6-chloroquinoxalin-2-yl) oxy) phenoxy) propionic acid5.55g,The yield was 97%.
6.6 g under room temperature the Potassium carbonate (5.52g,0.04mmol) was added portion wise into the (R)-2-(4-hydroxyphenoxy) propionate (3.64g,0.02mol) of N, N-dimethylformamide solution (40mL) and after strirrng for 15-30 min the temperature was raised to 65-85 C with stirring for 1-2hr. then dropwise added 2,6-dichloro-quinoxaline (3.98g, 0.02mol) and continue to heatup the reaction up to 125~145 C 4~6hr. after Cooled to room temperature, it was poured into ice water (250mL), washed with dilute hydrochloric acid pEta =4~5. The reaction was filtered then washed with water and dried to give the title was a gray solid 6.60g.
6.6 g (R) -2- (4- (6-chloroquinoxalin-2-yloxy) phenoxy)Propionic acid equipped with a magnetic stirrer,Thermometer and condenser 100mL three-necked flask was added N, N-dimethylformamide (DMF) (40mL)And (R) -2- (4-hydroxyphenoxy) propionic acid(0.02 mol),Potassium carbonate (0.04 mol) was added portionwiseAfter stirring at 70-80 C for 0.5 to 1.0 hr,2,6-Dichloroquinoxaline (0.02 mol),After stirring at 130 ~ 140 for 5 ~ 6hr.The reaction was cooled to room temperature,Poured into ice water (250 mL)To the mixture was slowly added dilute hydrochloric acid,Adjusted to pH = 4 ~ 5,filter,Washed,Dried to give the title compound 6.60g

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