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[ CAS No. 57709-61-2 ] {[proInfo.proName]}

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Chemical Structure| 57709-61-2
Chemical Structure| 57709-61-2
Structure of 57709-61-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 57709-61-2 ]

CAS No. :57709-61-2 MDL No. :MFCD00209670
Formula : C14H8N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :FXSVCROWUPWXBP-UHFFFAOYSA-N
M.W : 268.22 Pubchem ID :7567134
Synonyms :

Calculated chemistry of [ 57709-61-2 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 14
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 70.96
TPSA : 100.38 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.83
Log Po/w (XLOGP3) : 2.18
Log Po/w (WLOGP) : 2.18
Log Po/w (MLOGP) : -0.07
Log Po/w (SILICOS-IT) : 1.7
Consensus Log Po/w : 1.36

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.26
Solubility : 0.147 mg/ml ; 0.000547 mol/l
Class : Soluble
Log S (Ali) : -3.92
Solubility : 0.0321 mg/ml ; 0.00012 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.75
Solubility : 0.0474 mg/ml ; 0.000177 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.76

Safety of [ 57709-61-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 57709-61-2 ]

* 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 [ 57709-61-2 ]
  • Downstream synthetic route of [ 57709-61-2 ]

[ 57709-61-2 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 78831-41-1 ]
  • [ 57709-61-2 ]
YieldReaction ConditionsOperation in experiment
100% With sulfuric acid In water at 85℃; for 7 h; A solution of 2 (540 mg, 1.3 mmol, 1.0 equiv) in concentratedaqueous sulfuric acid (95–98percent, 17 mL) was stirred at 85 °C for 7h. Following this, the brown solution was cooled to room temperatureand poured over crushed ice. The ice was allowed tomelt and the resulting white suspension filtered under vacuum,washed with water, and air-dried to afford pure compound 3(360 mg, quant. yield). 1H NMR (300 MHz, DMSO-d6): δ = 8.22(s, 2 H), 8.42 (d, 3J = 8.4 Hz, 2 H), 8.74 (d, 3J = 8.4 Hz, 2 H); mp215–216 °C (dec.).
Reference: [1] Synlett, 2018, vol. 29, # 10, p. 1362 - 1366
[2] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1996, # 1, p. 75 - 82
[3] Journal of Heterocyclic Chemistry, 1981, vol. 18, p. 599 - 602
  • 2
  • [ 57709-62-3 ]
  • [ 57709-61-2 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1994, vol. 31, # 1, p. 1 - 10
[2] Inorganic Chemistry, 2018, vol. 57, # 24, p. 15270 - 15279
[3] Dalton Transactions, 2016, vol. 45, # 29, p. 11624 - 11627
[4] Catalysis Today, 2017, vol. 279, p. 77 - 83
[5] Journal of Heterocyclic Chemistry, 1981, vol. 18, p. 599 - 602
[6] Journal of the American Chemical Society, 2007, vol. 129, # 7, p. 1856 - 1857
[7] Organic and Biomolecular Chemistry, 2011, vol. 9, # 8, p. 2648 - 2653
[8] Inorganic Chemistry, 2014, vol. 53, # 3, p. 1712 - 1720
[9] Tetrahedron Letters, 2014, vol. 56, # 1, p. 182 - 186
[10] Inorganic Chemistry, 2018, vol. 57, # 10, p. 5782 - 5790
  • 3
  • [ 484-11-7 ]
  • [ 57709-61-2 ]
Reference: [1] Journal of the American Chemical Society, 2007, vol. 129, # 7, p. 1856 - 1857
[2] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1996, # 1, p. 75 - 82
[3] Journal of Heterocyclic Chemistry, 1994, vol. 31, # 1, p. 1 - 10
[4] Journal of Heterocyclic Chemistry, 1981, vol. 18, p. 599 - 602
[5] Journal of Heterocyclic Chemistry, 1981, vol. 18, p. 599 - 602
[6] Journal of Heterocyclic Chemistry, 1981, vol. 18, p. 599 - 602
[7] Organic and Biomolecular Chemistry, 2011, vol. 9, # 8, p. 2648 - 2653
[8] Chemical Communications, 2011, vol. 47, # 39, p. 11008 - 11010
[9] Inorganic Chemistry, 2014, vol. 53, # 3, p. 1712 - 1720
[10] Tetrahedron Letters, 2014, vol. 56, # 1, p. 182 - 186
[11] Catalysis Today, 2017, vol. 279, p. 77 - 83
[12] Dalton Transactions, 2016, vol. 45, # 29, p. 11624 - 11627
[13] Inorganic Chemistry, 2018, vol. 57, # 10, p. 5782 - 5790
[14] Synlett, 2018, vol. 29, # 10, p. 1362 - 1366
[15] Synlett, 2018, vol. 29, # 10, p. 1362 - 1366
[16] Inorganic Chemistry, 2018, vol. 57, # 24, p. 15270 - 15279
  • 4
  • [ 78831-40-0 ]
  • [ 57709-61-2 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1981, vol. 18, p. 599 - 602
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