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[ CAS No. 20246-81-5 ] {[proInfo.proName]}

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Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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Chemical Structure| 20246-81-5
Chemical Structure| 20246-81-5
Structure of 20246-81-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 20246-81-5 ]

CAS No. :20246-81-5 MDL No. :MFCD21337356
Formula : C14H8N2O8 Boiling Point : -
Linear Structure Formula :- InChI Key :CDYUHLLQUAYYHD-UHFFFAOYSA-N
M.W : 332.22 Pubchem ID :97509
Synonyms :

Calculated chemistry of [ 20246-81-5 ]

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 5
Num. H-bond acceptors : 8.0
Num. H-bond donors : 2.0
Molar Refractivity : 83.44
TPSA : 166.24 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.45
Log Po/w (XLOGP3) : 2.26
Log Po/w (WLOGP) : 2.57
Log Po/w (MLOGP) : 0.87
Log Po/w (SILICOS-IT) : -1.97
Consensus Log Po/w : 0.83

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.11

Water Solubility

Log S (ESOL) : -3.36
Solubility : 0.144 mg/ml ; 0.000433 mol/l
Class : Soluble
Log S (Ali) : -5.39
Solubility : 0.00136 mg/ml ; 0.0000041 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.39
Solubility : 1.34 mg/ml ; 0.00404 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.36

Safety of [ 20246-81-5 ]

Signal Word:Danger Class:4.1
Precautionary Statements:P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:1325
Hazard Statements:H315-H319-H228 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 20246-81-5 ]

* 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 [ 20246-81-5 ]
  • Downstream synthetic route of [ 20246-81-5 ]

[ 20246-81-5 ] Synthesis Path-Upstream   1~14

  • 1
  • [ 863305-32-2 ]
  • [ 20246-81-5 ]
YieldReaction ConditionsOperation in experiment
14.2 g at 50 - 60℃; for 2 h; An amount of 12.1 g of DPA was dissolved in 75 mL of concentrated sulfuric acid and25 mL fuming nitric acid was added into the solution keeping the temperature below 50C.After addition, the solution was stirred continuously for 10 min, quickly heated to 60C andthen kept at this temperature for 2 hr. Consequently, the reaction mixture was poured intoa little crushed ice. After several hours, the slightly yellow solid was collected on a filter,washed and dried at 60C and 14.2 g of DNBPDC was obtained. mp: 236C (decomposed).The product is insoluble in ether, chloroform, and cold water, but soluble in alcohol andDMF. When the material was recrystallized from DMF at high temperature, very fineneedles were obtained. Anal. Calcd. (percent) for C16H15N3O8: C, 50.93; H, 4.01; N, 11.14.Found (percent): C, 50.90; H, 3.99 N, 11.05. IR: νas (CO2–) 1709(s) cm−1, νs (NO2)1344 (s)cm−1, and νas (NO2) 1533(m) cm−1.
Reference: [1] Patent: WO2013/50121, 2013, A1, . Location in patent: Page/Page column 82; 83
[2] Patent: WO2013/50122, 2013, A1, . Location in patent: Page/Page column 99
[3] Journal of the American Chemical Society, 2001, vol. 123, # 24, p. 5768 - 5776
[4] Justus Liebigs Annalen der Chemie, 1878, vol. 193, p. 131
[5] Organic Letters, 2007, vol. 9, # 2, p. 235 - 238
[6] Patent: US6894174, 2005, B1, . Location in patent: Page/Page column 16-18
[7] Patent: US5852015, 1998, A,
[8] Patent: US2005/119432, 2005, A1,
[9] Patent: WO2008/145225, 2008, A2, . Location in patent: Page/Page column 141-142
[10] Patent: WO2013/17467, 2013, A1, . Location in patent: Page/Page column 54
[11] Molecular Crystals and Liquid Crystals, 2015, vol. 623, # 1, p. 275 - 284
  • 2
  • [ 2516-96-3 ]
  • [ 20246-81-5 ]
Reference: [1] Journal of the American Chemical Society, 1923, vol. 45, p. 1914
  • 3
  • [ 604-94-4 ]
  • [ 20246-81-5 ]
Reference: [1] Chemische Berichte, 1877, vol. 10, p. 75
[2] Chemische Berichte, 1903, vol. 36, p. 3740
[3] Justus Liebigs Annalen der Chemie, 1879, vol. 196, p. 29,30[4] Justus Liebigs Annalen der Chemie, 1880, vol. 203, p. 99
[5] Journal of the American Chemical Society, 1924, vol. 46, p. 2073
[6] Chemische Berichte, 1877, vol. 10, p. 75
[7] Synlett, 2013, vol. 24, # 10, p. 1225 - 1228
  • 4
  • [ 90-14-2 ]
  • [ 112239-00-6 ]
  • [ 20246-81-5 ]
  • [ 200880-14-4 ]
Reference: [1] Journal of the Chemical Society, 1948, p. 1231,1233
  • 5
  • [ 23305-76-2 ]
  • [ 20246-81-5 ]
Reference: [1] Chemische Berichte, 1901, vol. 34, p. 2176
  • 6
  • [ 62245-44-7 ]
  • [ 20246-81-5 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1976, vol. 12, p. 2355 - 2357[2] Zhurnal Organicheskoi Khimii, 1976, vol. 12, # 11, p. 2430 - 2432
  • 7
  • [ 863305-32-2 ]
  • [ 20246-81-5 ]
  • [ 20246-82-6 ]
Reference: [1] Organic Preparations and Procedures International, 2006, vol. 38, # 4, p. 401 - 404
  • 8
  • [ 6942-36-5 ]
  • [ 20246-81-5 ]
Reference: [1] Chemische Berichte, 1901, vol. 34, p. 2176
  • 9
  • [ 943-14-6 ]
  • [ 20246-81-5 ]
Reference: [1] Chemische Berichte, 1901, vol. 34, p. 2176
  • 10
  • [ 1210-05-5 ]
  • [ 20246-81-5 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1976, vol. 12, p. 2355 - 2357[2] Zhurnal Organicheskoi Khimii, 1976, vol. 12, # 11, p. 2430 - 2432
  • 11
  • [ 85-01-8 ]
  • [ 20246-81-5 ]
Reference: [1] Molecular Crystals and Liquid Crystals, 2015, vol. 623, # 1, p. 275 - 284
  • 12
  • [ 2516-96-3 ]
  • [ 26513-20-2 ]
  • [ 20246-81-5 ]
Reference: [1] Journal of the American Chemical Society, 1923, vol. 45, p. 1914
  • 13
  • [ 7664-93-9 ]
  • [ 20246-81-5 ]
Reference: [1] Journal of the Chemical Society, 1941, p. 282
  • 14
  • [ 20246-81-5 ]
  • [ 17557-76-5 ]
Reference: [1] Journal of the American Chemical Society, 1924, vol. 46, p. 1922
[2] Chemische Berichte, 1877, vol. 10, p. 75
[3] Justus Liebigs Annalen der Chemie, 1879, vol. 196, p. 29,30[4] Justus Liebigs Annalen der Chemie, 1880, vol. 203, p. 99
[5] Chemische Berichte, 1905, vol. 38, p. 3770
[6] Privatmitteilung,
[7] Patent: US6894174, 2005, B1, . Location in patent: Page/Page column 16-18
[8] Patent: US6894174, 2005, B1, . Location in patent: Page/Page column 16-18
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