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[ CAS No. 5411-50-7 ] {[proInfo.proName]}

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Product Details of [ 5411-50-7 ]

CAS No. :5411-50-7 MDL No. :MFCD00055373
Formula : C6H3Br2NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :DLLDRYLYVHKDKK-UHFFFAOYSA-N
M.W : 280.90 Pubchem ID :138487
Synonyms :

Calculated chemistry of [ 5411-50-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.66
TPSA : 45.82 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.97
Log Po/w (XLOGP3) : 3.31
Log Po/w (WLOGP) : 3.12
Log Po/w (MLOGP) : 3.19
Log Po/w (SILICOS-IT) : 1.06
Consensus Log Po/w : 2.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.0
Solubility : 0.0278 mg/ml ; 0.000099 mol/l
Class : Moderately soluble
Log S (Ali) : -3.95
Solubility : 0.0316 mg/ml ; 0.000113 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.48
Solubility : 0.0932 mg/ml ; 0.000332 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.16

Safety of [ 5411-50-7 ]

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 [ 5411-50-7 ]

* 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 [ 5411-50-7 ]
  • Downstream synthetic route of [ 5411-50-7 ]

[ 5411-50-7 ] Synthesis Path-Upstream   1~17

  • 1
  • [ 583-53-9 ]
  • [ 5411-50-7 ]
  • [ 26429-41-4 ]
Reference: [1] Atti della Accademia Nazionale dei Lincei, Classe di Scienze Fisiche, Matematiche e Naturali, Rendiconti, 1906, vol. <5> 15 I, p. 526
[2] Recueil des Travaux Chimiques des Pays-Bas, 1906, vol. 25, p. 202[3] Recueil des Travaux Chimiques des Pays-Bas, 1908, vol. 27, p. 151,159
[4] Justus Liebigs Annalen der Chemie, 1872, vol. 164, p. 162,176
[5] Journal of Organic Chemistry, 1990, vol. 55, # 9, p. 2736 - 2742
[6] Journal of Organic Chemistry, 1990, vol. 55, # 9, p. 2736 - 2742
[7] Acta Chemica Scandinavica, 1999, vol. 53, # 9, p. 714 - 720
[8] Patent: US2006/264631, 2006, A1, . Location in patent: Page/Page column 30; 41
[9] Bioorganic and Medicinal Chemistry Letters, 2010, vol. 20, # 8, p. 2512 - 2515
  • 2
  • [ 583-53-9 ]
  • [ 5411-50-7 ]
Reference: [1] Chemical Communications, 2005, # 11, p. 1444 - 1446
[2] Patent: US8242307, 2012, B1, . Location in patent: Page/Page column 3
[3] Bioorganic and Medicinal Chemistry, 2008, vol. 16, # 8, p. 4532 - 4537
  • 3
  • [ 610-27-5 ]
  • [ 5411-50-7 ]
YieldReaction ConditionsOperation in experiment
32% at 120℃; for 2 h; UV-irradiation EXAMPLE 7 Bromodecarboxylation of arenedicarboxylic acids induced by bromoisocyanurate (0393) (0394) [00164] Round bottom flask equipped with Dimroth condenser (chilled to 10 °C) was charged with arenedicarboxylic acid RC6H3(C02H)2 (1 mmol), bromoisocyanurate, additive and solvent (10 mL). The mixture was magnetically stirred and heated in an oil bath at 120 °C under florescent room light irradiation (FL) for 60 h. The cooled reaction mixture was filtered through short silica gel pad, washed with 1 M aq Na2S03, dried over Na2S04, filtered and concentrated in vacuo to give crude dibromoarene RC6H3Br2. Optionally, the crude dibromide was purified by chromatography on silica gel. The results are presented in Table 6.
Reference: [1] Patent: WO2017/60905, 2017, A1, . Location in patent: Paragraph 00164
  • 4
  • [ 10403-47-1 ]
  • [ 106-95-6 ]
  • [ 5411-50-7 ]
Reference: [1] Journal of Organic Chemistry, 2002, vol. 67, # 18, p. 6376 - 6381
  • 5
  • [ 586-78-7 ]
  • [ 5411-50-7 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1906, vol. 25, p. 202[2] Recueil des Travaux Chimiques des Pays-Bas, 1908, vol. 27, p. 151,159
[3] Journal of the American Chemical Society, 1954, vol. 76, p. 5755,5761
[4] Monatshefte fuer Chemie, 1890, vol. 11, p. 334
[5] Monatshefte fuer Chemie, 1893, vol. 14, p. 324
  • 6
  • [ 100-01-6 ]
  • [ 5411-50-7 ]
Reference: [1] Journal of Organic Chemistry, 1977, vol. 42, p. 2426 - 2431
  • 7
  • [ 100-01-6 ]
  • [ 5411-50-7 ]
  • [ 3460-20-6 ]
  • [ 586-78-7 ]
Reference: [1] Journal of Organic Chemistry, 1980, vol. 45, # 13, p. 2570 - 2575
  • 8
  • [ 615-36-1 ]
  • [ 5411-50-7 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1906, vol. 25, p. 202[2] Recueil des Travaux Chimiques des Pays-Bas, 1908, vol. 27, p. 151,159
[3] Recueil des Travaux Chimiques des Pays-Bas, 1960, vol. 79, p. 977 - 1001
  • 9
  • [ 13296-94-1 ]
  • [ 5411-50-7 ]
Reference: [1] Journal of the Chemical Society, 1951, p. 1774,1778
  • 10
  • [ 577-19-5 ]
  • [ 5411-50-7 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1906, vol. 25, p. 202[2] Recueil des Travaux Chimiques des Pays-Bas, 1908, vol. 27, p. 151,159
  • 11
  • [ 10403-47-1 ]
  • [ 5411-50-7 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1960, vol. 79, p. 977 - 1001
  • 12
  • [ 7697-37-2 ]
  • [ 583-53-9 ]
  • [ 5411-50-7 ]
  • [ 26429-41-4 ]
Reference: [1] Atti della Accademia Nazionale dei Lincei, Classe di Scienze Fisiche, Matematiche e Naturali, Rendiconti, 1906, vol. <5> 15 I, p. 526
[2] Recueil des Travaux Chimiques des Pays-Bas, 1908, vol. 27, p. 159
  • 13
  • [ 5411-50-7 ]
  • [ 124-41-4 ]
  • [ 5197-28-4 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1937, vol. 56, p. 541,554, 863, 871
  • 14
  • [ 5411-50-7 ]
  • [ 13296-94-1 ]
Reference: [1] Gazzetta Chimica Italiana, 1874, vol. 4, p. 341[2] Jahresbericht ueber die Fortschritte der Chemie und Verwandter Theile Anderer Wissenschaften, 1875, p. 317
  • 15
  • [ 5411-50-7 ]
  • [ 7664-41-7 ]
  • [ 13296-94-1 ]
Reference: [1] Monatshefte fuer Chemie, 1890, vol. 11, p. 334
  • 16
  • [ 5411-50-7 ]
  • [ 7149-14-6 ]
Reference: [1] Gazzetta Chimica Italiana, 1874, vol. 4, p. 341[2] Jahresbericht ueber die Fortschritte der Chemie und Verwandter Theile Anderer Wissenschaften, 1875, p. 317
  • 17
  • [ 5411-50-7 ]
  • [ 151-50-8 ]
  • [ 603-78-1 ]
Reference: [1] Journal of the American Chemical Society, 1954, vol. 76, p. 5755,5761
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