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[ CAS No. 980-26-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 980-26-7
Chemical Structure| 980-26-7
Structure of 980-26-7 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 980-26-7 ]

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Product Details of [ 980-26-7 ]

CAS No. :980-26-7 MDL No. :MFCD00071968
Formula : C22H16N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :TXWSZJSDZKWQAU-UHFFFAOYSA-N
M.W : 340.37 Pubchem ID :70423
Synonyms :

Calculated chemistry of [ 980-26-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 22
Fraction Csp3 : 0.09
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 107.64
TPSA : 65.72 Ų

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) : -5.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.81
Log Po/w (XLOGP3) : 4.76
Log Po/w (WLOGP) : 4.29
Log Po/w (MLOGP) : 2.59
Log Po/w (SILICOS-IT) : 6.2
Consensus Log Po/w : 4.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.58
Solubility : 0.000905 mg/ml ; 0.00000266 mol/l
Class : Moderately soluble
Log S (Ali) : -5.87
Solubility : 0.000458 mg/ml ; 0.00000135 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -8.91
Solubility : 0.000000418 mg/ml ; 0.0000000012 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.04

Safety of [ 980-26-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P273-P301+P312-P330-P501 UN#:N/A
Hazard Statements:H302-H413 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 980-26-7 ]

* 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 [ 980-26-7 ]
  • Downstream synthetic route of [ 980-26-7 ]

[ 980-26-7 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 10291-28-8 ]
  • [ 980-26-7 ]
YieldReaction ConditionsOperation in experiment
99.59% at 125℃; for 6 h; In a 1 L three-necked flask equipped with an electrically heated magnetic stirrer, a thermocouple and condenser (distillation unit) were installed. , In three84.5 g PPA (0.25 mol) of polyphosphoric acid was added to the flask, and after 3 hours at 100 ° C, 18.8 g of 2,5-dimethylAniline terephthalic acid (0.05mol), add the material, the reaction at 125 3h, stop the reaction. The crude product 2,9-dimethylquinacridone 16.93g, yield 99.59percent.
97% at 20 - 130℃; for 2.25 h; Example12; 2000 g of phosphoric acid 85.0percent are placed at 20-25° C in a 10000 ml"All In One Reactor M) of (Drais Mannheim Germany) followed by the. slow addition of 2000 g of P2O5 under stirring and letting the temperature to go up to 80° C. Thereafter 1500 parts of 2,5-di-(4- toluidino) terephthalic acid (Formula V wherein R2=R3-4-CH3) are added thereto under stirring and nitrogen flow. The mixture is now heated to 120° C within 30 minutes and maintained at 120° C for 30 minutes. Thereafter, the mixture is heated to 130° C in 15 minutes and kept at 130° C for one hour. The mixture is cooled to. 70° C followed by metering in of 3000 ml of isobutanol over a period of 2 hours with external cooling, and thereby allowing the temperature to reach the maximum reflux temperature of isobutanol. The mixture is stirred at reflux temperature for one hour, cooled to 70° C and emptied into a stainless steel container. The resulting product is colleted by filtration and reslurried in water containing sodium hydroxide to pH greater than 10. The slurry is heated at 90° to 95° C. for one hour. then again collected by filtration, washed until free of alkali, and dried to give 1316 g (97percent theory) of the compound. of the formula SXVII.
85% at 20 - 130℃; for 2.25 h; Example 7 ; 5000 g ofpolyphosphoricacid containing. 85. 0percent P. sub. 2 O. sub. 5. and 1250 parts of 2, 5-di- (4-toluidino) terephthalic acid (Formula V wherein R2=R3= 4-CH3) are placed at 20-25° C in a 10000 ml"All In One Reactor" of (Drais Mannheim Germany). Under stirring and nitrogen flow the mixture is heated to 120'C, within 3 0 minutes and maintained at i20. C for 30 minutes. Thereafter, the mixture is heated to 130 C in 15 minutes and kept at 130 C for one hour. The mixture is cooled to 70 C followed by metering in of 3000 g isobutanol over a period of 2 hours with external cooling, and thereby allowing the temperature to reach the maximum reflux temperature of isobutanol. The mixture is stirred at reflux temperature for one hour, cooled to 70 C and emptied into a Steel container. The resulting 2,9- dimethylquinacridone 1AVILI is colleted by filtration and reslurried in water containing sodium hydroxide (pH greater than 10). The slurry was heated at 90 to 95. degree. C. for one hour, then collected by filtration, washed until free of alkali, and dried to give an 85percent yield of quinacridone of the formula XXVII (95percent purity).
Reference: [1] Patent: CN106831763, 2017, A, . Location in patent: Paragraph 0033
[2] Patent: WO2005/85364, 2005, A1, . Location in patent: Page/Page column 16
[3] Patent: WO2005/85364, 2005, A1, . Location in patent: Page/Page column 13-14
[4] Justus Liebigs Annalen der Chemie, 1935, vol. 518, p. 245,257
[5] Justus Liebigs Annalen der Chemie, 1935, vol. 518, p. 245,257
[6] Patent: EP1516896, 2005, A1, . Location in patent: Page/Page column 29
[7] Patent: US2009/20043, 2009, A1, . Location in patent: Page/Page column 5
[8] Patent: US2009/20043, 2009, A1, . Location in patent: Page/Page column 5-6
  • 2
  • [ 67906-32-5 ]
  • [ 10109-95-2 ]
  • [ 10291-28-8 ]
  • [ 1047-16-1 ]
  • [ 980-26-7 ]
  • [ 10228-01-0 ]
Reference: [1] Patent: US2005/11403, 2005, A1, . Location in patent: Page 13
[2] Patent: US2005/11403, 2005, A1, . Location in patent: Page 13
[3] Patent: US2005/11403, 2005, A1, . Location in patent: Page 14
[4] Patent: US2005/11403, 2005, A1, . Location in patent: Page 14
  • 3
  • [ 13796-22-0 ]
  • [ 980-26-7 ]
Reference: [1] Patent: EP1516896, 2005, A1, . Location in patent: Page/Page column 29
  • 4
  • [ 6289-46-9 ]
  • [ 106-49-0 ]
  • [ 980-26-7 ]
Reference: [1] Patent: WO2005/85364, 2005, A1, . Location in patent: Page/Page column 16
  • 5
  • [ 114508-42-8 ]
  • [ 980-26-7 ]
Reference: [1] Patent: US2009/20043, 2009, A1, . Location in patent: Page/Page column 6
[2] Patent: CN106831763, 2017, A,
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