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[ CAS No. 77992-44-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 77992-44-0
Chemical Structure| 77992-44-0
Structure of 77992-44-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 77992-44-0 ]

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Product Citations

Product Details of [ 77992-44-0 ]

CAS No. :77992-44-0 MDL No. :MFCD00513424
Formula : C5H6BrN3 Boiling Point : -
Linear Structure Formula :- InChI Key :QYQLEYTXFMOLEI-UHFFFAOYSA-N
M.W : 188.03 Pubchem ID :11535699
Synonyms :

Calculated chemistry of [ 77992-44-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 39.14
TPSA : 50.94 ?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 : No
Log Kp (skin permeation) : -6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.29
Log Po/w (XLOGP3) : 1.11
Log Po/w (WLOGP) : 0.94
Log Po/w (MLOGP) : 0.92
Log Po/w (SILICOS-IT) : 0.61
Consensus Log Po/w : 0.97

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.13
Solubility : 1.39 mg/ml ; 0.00737 mol/l
Class : Soluble
Log S (Ali) : -1.77
Solubility : 3.17 mg/ml ; 0.0169 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.57
Solubility : 0.505 mg/ml ; 0.00269 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.08

Safety of [ 77992-44-0 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P264-P270-P271-P280-P301+P310+P330-P302+P352-P304+P340+P312-P305+P351+P338+P310-P332+P313-P403+P233-P405-P501 UN#:2811
Hazard Statements:H301-H315-H318-H335 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 77992-44-0 ]

* 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.

  • Downstream synthetic route of [ 77992-44-0 ]

[ 77992-44-0 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 77992-44-0 ]
  • [ 104618-32-8 ]
  • [ 1342811-43-1 ]
YieldReaction ConditionsOperation in experiment
In ethanol; at 20℃; for 5h; To a solution of the title compound from above step A (1.5 g, 6.7 mmol) in ethanol (100 mL) was added ketone derivative (1.6 g, 6.7 mmol) in ethanol (50 mL). The reaction mixture was stirred for 5 h at room temperature. The solvent was removed to give the title compound as a solid (3.1, quantitative). The product was used in the next step without any purification.
  • 2
  • [ 24686-78-0 ]
  • [ 77992-44-0 ]
  • 1-(benzoyl)piperidin-4-one (5-bromopyridin-2-yl)hydrazone [ No CAS ]
YieldReaction ConditionsOperation in experiment
82% In ethanol; for 0.5h;Reflux; General procedure: To a solution of 5-bromo-2-hydrazinopyridine (1; 0.56 g, 3.0 mmol) in EtOH (5 mL) was added a solution of the corresponding carbonyl compound (3.0 mmol) in EtOH (5 mL) in one portion. The reaction mixture was refluxed for 30 min, evaporated under vacuum to a constant mass to give the corresponding hydrazone 5 (solid hydrazones 5c,d,f,k,o?r were recrystallized from appropriate solvent, isolated, and characterized by spectroscopical and physical data). Freshly prepared21 polyphosphoric acid (5.0 g) was added to the residue, the mixture was heated with stirring to 160 °C and maintained for 5 min at 160?180 °C. After cooling to 20?30 °C, the reaction mixture was treated with H2O (25?30 mL). The obtained solution (or suspension) was cooled to 0 °C and adjusted to basic pH with 25percent aq ammonia.The precipitate that formed was collected by filtration, washed with ice water (10 mL), H2O?MeOH mixture (1:5, 1 mL), and air-dried. In case, if the product separated as an oil, the reaction mixture was extracted with CH2Cl2 (3 × 20 mL), the combined extracts were dried (Na2SO4), and evaporated to dryness. The obtained precipitate was recrystallized from appropriate solvent or washed with H2O?MeOH mixture (1:5, 1 mL) (Table 1).
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