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[ CAS No. 41270-66-0 ] {[proInfo.proName]}

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Chemical Structure| 41270-66-0
Chemical Structure| 41270-66-0
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Product Details of [ 41270-66-0 ]

CAS No. :41270-66-0 MDL No. :MFCD00234892
Formula : C16H11ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :VUGNCPVAXWZTOL-UHFFFAOYSA-N
M.W : 266.72 Pubchem ID :3654493
Synonyms :

Calculated chemistry of [ 41270-66-0 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 77.91
TPSA : 25.78 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.81
Log Po/w (XLOGP3) : 4.05
Log Po/w (WLOGP) : 4.46
Log Po/w (MLOGP) : 2.8
Log Po/w (SILICOS-IT) : 4.63
Consensus Log Po/w : 3.75

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.61
Solubility : 0.00648 mg/ml ; 0.0000243 mol/l
Class : Moderately soluble
Log S (Ali) : -4.3
Solubility : 0.0135 mg/ml ; 0.0000507 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.3
Solubility : 0.0000132 mg/ml ; 0.0000000497 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.72

Safety of [ 41270-66-0 ]

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 [ 41270-66-0 ]

* 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 [ 41270-66-0 ]
  • Downstream synthetic route of [ 41270-66-0 ]

[ 41270-66-0 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 18591-57-6 ]
  • [ 41270-66-0 ]
YieldReaction ConditionsOperation in experiment
90.7% With trichlorophosphate In N,N-dimethyl-formamide at 100℃; for 1.5 h; Inert atmosphere; Cooling with ice 3-methyl-2-hydroxyquinoxaline (2.48 g, 0.01 mol) was added to 25 mL of anhydrous N,N-dimethylmethyl under ice bathIn the amide, N2 is protected, and phosphorus trichloride (1.37 g, 0.01 mol) is added thereto, and after reacting for 0.5 h,Heat to 100 ° C, and then react for 1 h, cool to room temperature, spin off most of the solvent, then add ethyl acetate (50 mL), add ice water (20 mL), with acetic acidEthyl ester (50 mL * 3) was extracted, the organic phase was collected, dried over sodium sulfate and filtered to give a white solid 3-methyl-2-chloro-quinoxalineThe crude product was then beaten with ethyl acetate, filtered, and dried in vacuo to give 2.41 g of white solid 3-methyl-2-chloro-quinoxaline.Rate: 90.7percent
77% at 100 - 110℃; 50 gm of 2-hydroxy-5,6-diphenylpyrazine obtained was treated with 250 ml of POCI3 and then heated the reaction mixture at 100-110 °C with stirring for 5-6 hrs. the reaction mixture was cooled to room temperature and poured in 1000 ml of ice water at 0-5 °C and maintained with stirring for 60 minutes. The solid obtained was filtered, washed with water and dried to obtain 41.3 gm of desired compound. Yield: 77.00 percent.
Reference: [1] Patent: CN108623541, 2018, A, . Location in patent: Paragraph 0052-0054; 0073-0075; 0088; 0092-0094
[2] Patent: WO2017/60827, 2017, A1, . Location in patent: Page/Page column 11
[3] Journal of Heterocyclic Chemistry, 1999, vol. 36, # 3, p. 783 - 786
[4] Patent: US2003/69284, 2003, A1,
[5] Journal of Medicinal Chemistry, 2016, vol. 59, # 1, p. 253 - 263
  • 2
  • [ 18591-57-6 ]
  • [ 41270-66-0 ]
YieldReaction ConditionsOperation in experiment
520 g at 20℃; Reflux To 5,6-diphenylpyrazin-2(lH)-one (500 gm), added POCl3 (2500 ml) at 20 - 25 deg C and stirred for 10 hours to 12 hours at reflux. Cooled and then the pH was adjusted to neutral. Filtered the solid thus separated, washed with methanol and dried to yield 5-Chloro-2,3- diphenylpyrazine.
Yield: 520 gm
Chromatographic Purity (by HPLC): 99.43percent
Reference: [1] Journal of the American Chemical Society, 1952, vol. 74, p. 1580,1582
[2] Patent: WO2017/168401, 2017, A1, . Location in patent: Page/Page column 12
  • 3
  • [ 134-81-6 ]
  • [ 41270-66-0 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1982, vol. 19, p. 465 - 473
[2] Journal of the American Chemical Society, 1952, vol. 74, p. 1580,1582
[3] Journal of Medicinal Chemistry, 2016, vol. 59, # 1, p. 253 - 263
  • 4
  • [ 61578-13-0 ]
  • [ 41270-66-0 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1982, vol. 19, p. 465 - 473
[2] Journal of the Chemical Society, 1956, p. 1885
  • 5
  • [ 1588-89-2 ]
  • [ 41270-66-0 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1982, vol. 19, p. 465 - 473
[2] Journal of the Chemical Society, 1956, p. 1885
  • 6
  • [ 1489-06-1 ]
  • [ 41270-66-0 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1982, vol. 19, p. 465 - 473
  • 7
  • [ 103-29-7 ]
  • [ 41270-66-0 ]
Reference: [1] Patent: WO2017/168401, 2017, A1,
  • 8
  • [ 243472-82-4 ]
  • [ 41270-66-0 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1999, vol. 36, # 3, p. 783 - 786
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