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[ CAS No. 33786-90-2 ] {[proInfo.proName]}

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Chemical Structure| 33786-90-2
Chemical Structure| 33786-90-2
Structure of 33786-90-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 33786-90-2 ]

CAS No. :33786-90-2 MDL No. :MFCD09036306
Formula : C6H7BrN2 Boiling Point : -
Linear Structure Formula :- InChI Key :MCGDFFHOFXZDDV-UHFFFAOYSA-N
M.W : 187.04 Pubchem ID :23423548
Synonyms :

Calculated chemistry of [ 33786-90-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 2.0
Molar Refractivity : 42.95
TPSA : 52.04 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.18
Log Po/w (XLOGP3) : 1.25
Log Po/w (WLOGP) : 1.63
Log Po/w (MLOGP) : 1.58
Log Po/w (SILICOS-IT) : 1.11
Consensus Log Po/w : 1.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.28
Solubility : 0.981 mg/ml ; 0.00524 mol/l
Class : Soluble
Log S (Ali) : -1.94
Solubility : 2.14 mg/ml ; 0.0115 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.53
Solubility : 0.548 mg/ml ; 0.00293 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.73

Safety of [ 33786-90-2 ]

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 [ 33786-90-2 ]

* 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 [ 33786-90-2 ]

[ 33786-90-2 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 18242-39-2 ]
  • [ 33786-90-2 ]
YieldReaction ConditionsOperation in experiment
92% With iron; ammonium chloride In methanol; water at 95℃; To the solution of 1-bromo-3,5-dinitrobenzene (10 g,40 mmol) in methanol: water (V/ V: 50 mL/ 50 mL) was added ammonium chloride (17.33g, 323.9 mmol) and iron powder (11.31 g, 202.5 mmol). The resulting mixture washeated at 95 °C overnight, filtered through celite and concentrated to removemethanol. The aqueous solution was extracted with dichloromethane and thecombined organic layers were washed with water, brine, dried over Na2SO4and concentrated. The crude product was purified by column chromatography togive yellow solid (7.01 g, 92 percent). 1H NMR (400 MHz, CDCl3) δ 6.25 (d, 2 H, J =2.0 Hz), 5.90 (t, 1 H, J = 2.0 Hz), 3.60 (s, 4 H).
100 %Spectr. With hydrogen In ethanol at 80℃; General procedure: Nitroarene 1 (0.1 mmol), anhydrous ethanol (3 ml) and the catalyst (3.9 mg or7.9 mg, see Table 2) were placed in an RHP30ML high pressure reactor(www.openscience.ru) equipped with a magnetic stirrer. The reactor waspurged with argon, purged and filled with hydrogen, then heated to 80 °C and its content was stirred for 20 h. After the reaction completion,the mixture was centrifuged for 10 min and the solution was decanted.The catalyst was washed with ethanol (2×5 ml) in the same manner. Thecombined centrifugate was concentrated in a rotary evaporator, the residuewas dissolved in CDCl3 and analyzed by 1H NMR (400 MHz).
Reference： [1] European Journal of Medicinal Chemistry, 2017, vol. 126, p. 1107 - 1117
[2] Patent: WO2011/75515, 2011, A1, . Location in patent: Page/Page column 259-260
[3] Mendeleev Communications, 2015, vol. 25, # 6, p. 443 - 445
[4] Patent: WO2018/18091, 2018, A1, . Location in patent: Paragraph 00125-00126
  • 2
  • [ 96558-80-4 ]
  • [ 33786-90-2 ]
Reference： [1] Acta Chemica Scandinavica, Series B: Organic Chemistry and Biochemistry, 1984, vol. 38, # 10, p. 877 - 884
  • 3
  • [ 847672-86-0 ]
  • [ 33786-90-2 ]
Reference： [1] American Chemical Journal, 1911, vol. 46, p. 557
[2] American Chemical Journal, 1911, vol. 46, p. 557
[3] American Chemical Journal, 1911, vol. 46, p. 557
  • 4
  • [ 22230-07-5 ]
  • [ 33786-90-2 ]
Reference： [1] Chemische Berichte, 1895, vol. 28, p. 191[2] American Chemical Journal, 1896, vol. 18, p. 247
[3] American Chemical Journal, 1896, vol. 18, p. 470
  • 5
  • [ 68557-77-7 ]
  • [ 33786-90-2 ]
Reference： [1] Chemische Berichte, 1895, vol. 28, p. 191[2] American Chemical Journal, 1896, vol. 18, p. 247
[3] American Chemical Journal, 1896, vol. 18, p. 470
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