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[ CAS No. 4926-55-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 4926-55-0
Chemical Structure| 4926-55-0
Structure of 4926-55-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 4926-55-0 ]

CAS No. :4926-55-0 MDL No. :MFCD00239475
Formula : C8H10N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :LFOUYKNCQNVIGI-UHFFFAOYSA-N
M.W : 182.18 Pubchem ID :78637
Synonyms :

Calculated chemistry of [ 4926-55-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 50.54
TPSA : 78.08 ?2

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) : -6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.51
Log Po/w (XLOGP3) : 1.5
Log Po/w (WLOGP) : 0.81
Log Po/w (MLOGP) : 0.93
Log Po/w (SILICOS-IT) : -0.93
Consensus Log Po/w : 0.76

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.99
Solubility : 1.86 mg/ml ; 0.0102 mol/l
Class : Very soluble
Log S (Ali) : -2.75
Solubility : 0.326 mg/ml ; 0.00179 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.06
Solubility : 1.57 mg/ml ; 0.00863 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.1

Safety of [ 4926-55-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352-P337+P313-P362+P364-P332+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 4926-55-0 ]

* 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 [ 4926-55-0 ]

[ 4926-55-0 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 141-43-5 ]
  • [ 88-73-3 ]
  • [ 4926-55-0 ]
YieldReaction ConditionsOperation in experiment
103 g With sodium fluoride In hexane at 80℃; for 20 h; Industrial scale In a 1 L three-necked flask, 100 g of ,o-chloronitrobenzene 450 g of n-hexane and 10 g of sodium fluoride were successively added and the temperature was raised to 80 ° C, 60 g of ethanolamine was added dropwise, and the reaction was carried out at this temperature for 20 hours. Sampling analysis, control the HPLC content of raw materials less than 3percent That is to stop the reaction. 90 ° C under reduced pressure distillation of petroleum ether, adding methanol and water for crystallization, filtration, washing, drying to get red Color crystal powder N- (2-nitrophenyl) ethanolamine 103g, HPLC purity 99.6percent
Reference： [1] Heterocycles, 1999, vol. 51, # 11, p. 2561 - 2573
[2] Journal of the American Chemical Society, 1939, vol. 61, p. 1321,1323,1324
[3] Helvetica Chimica Acta, 1936, vol. 19, p. 1029,1030, 1033
[4] Chemische Berichte, 1947, vol. 80, p. 263,270
[5] Patent: US2434564, 1943, ,
[6] Patent: US2338380, 1940, ,
[7] Journal of the American Chemical Society, 1937, vol. 59, p. 1681[8] Journal of the American Chemical Society, 1939, vol. 61, p. 1321,1323
[9] Helvetica Chimica Acta, 1934, vol. 17, p. 1516,1519
[10] Journal of the Chemical Society, 1951, p. 2225,2226, 2229
[11] Journal of the Chemical Society, 1952, p. 4406,4408
[12] Journal of the American Chemical Society, 1937, vol. 59, p. 2660
[13] Patent: US5149700, 1992, A,
[14] Patent: CN106366006, 2017, A, . Location in patent: Paragraph 0026; 0027; 0028; 0029; 0030; 0031
  • 2
  • [ 141-43-5 ]
  • [ 1493-27-2 ]
  • [ 4926-55-0 ]
YieldReaction ConditionsOperation in experiment
82.9% With potassium carbonate In ethanolReflux 2-fluoronitrobenzene (0.92 g, 6.53 mmol) and ethanolamine (1.19 g, 19.59 mmol) were dissolved in 20 mL ethanol, potassium carbonate (1.08 g, 7.83 mmol) was added and stirred under reflux for 5-6 hours, after the reaction solution was cooled, filtered, the filtrate was concentrated under reduced pressure, to obtain an orange solid, and 20 mL saturated brine was added, extracted with ethyl acetate (3×40 mL), the organic phases were combined, washed with a saturated brine, dried on anhydrous sodium sulfate, rotary evaporated, purified by silica gel column chromatography to obtain 2-nitro-N-(2-hydroxyethyl)aniline (0.98 g, yield 82.9percent).
Reference： [1] Tetrahedron Letters, 2010, vol. 51, # 17, p. 2362 - 2365
[2] Tetrahedron, 1998, vol. 54, # 18, p. 4647 - 4654
[3] Green Chemistry, 2013, vol. 15, # 3, p. 798 - 810
[4] Chemical Communications, 2013, vol. 49, # 85, p. 9935 - 9937
[5] Patent: US2017/114085, 2017, A1, . Location in patent: Paragraph 0053
[6] Tetrahedron, 1998, vol. 54, # 18, p. 4647 - 4654
[7] Bulletin de la Societe Chimique de France, 1956, p. 311,315
[8] Bioorganic and Medicinal Chemistry Letters, 2005, vol. 15, # 21, p. 4790 - 4793
[9] Tetrahedron Letters, 2006, vol. 47, # 38, p. 6899 - 6902
[10] Journal of Physical Organic Chemistry, 2011, vol. 24, # 8, p. 714 - 719
  • 3
  • [ 577-19-5 ]
  • [ 141-43-5 ]
  • [ 4926-55-0 ]
Reference： [1] Journal of Medicinal Chemistry, 1993, vol. 36, # 5, p. 572 - 579
[2] Tetrahedron, 2001, vol. 57, # 21, p. 4507 - 4522
[3] Journal of Organic Chemistry, 1959, vol. 24, p. 1042
[4] European Journal of Organic Chemistry, 2009, # 35, p. 6151 - 6159
[5] Angewandte Chemie - International Edition, 2018, vol. 57, # 50, p. 16464 - 16468[6] Angew. Chem., 2018, vol. 130, p. 16702 - 16706,5
  • 4
  • [ 88-74-4 ]
  • [ 4926-55-0 ]
Reference： [1] Patent: US5508467, 1996, A,
  • 5
  • [ 627-11-2 ]
  • [ 88-74-4 ]
  • [ 4926-55-0 ]
Reference： [1] Patent: US5508467, 1996, A,
  • 6
  • [ 80-82-0 ]
  • [ 141-43-5 ]
  • [ 4926-55-0 ]
Reference： [1] Organic Letters, 2019,
  • 7
  • [ 98395-65-4 ]
  • [ 4926-55-0 ]
  • [ 98395-66-5 ]
Reference： [1] Journal of Organic Chemistry, 1985, vol. 50, # 23, p. 4499 - 4504
  • 8
  • [ 98395-64-3 ]
  • [ 4926-55-0 ]
Reference： [1] Journal of Organic Chemistry, 1985, vol. 50, # 23, p. 4499 - 4504
[2] Journal of Organic Chemistry, 1985, vol. 50, # 23, p. 4499 - 4504
  • 9
  • [ 98395-65-4 ]
  • [ 4926-55-0 ]
Reference： [1] Journal of the American Chemical Society, 1980, vol. 102, # 14, p. 4848 - 4849
[2] Journal of the American Chemical Society, 1980, vol. 102, # 14, p. 4848 - 4849
[3] Journal of Organic Chemistry, 1985, vol. 50, # 23, p. 4499 - 4504
  • 10
  • [ 18226-11-4 ]
  • [ 4926-55-0 ]
Reference： [1] Angewandte Chemie, 1968, vol. 80, p. 284 - 285
  • 11
  • [ 88-73-3 ]
  • [ 111-42-2 ]
  • [ 4926-55-0 ]
  • [ 7334-82-9 ]
  • [ 95-51-2 ]
  • [ 7334-33-0 ]
Reference： [1] Synthetic Communications, 1985, vol. 15, # 12, p. 1101 - 1106
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