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[ CAS No. 5933-32-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 5933-32-4
Chemical Structure| 5933-32-4
Structure of 5933-32-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 5933-32-4 ]

CAS No. :5933-32-4 MDL No. :MFCD00007602
Formula : C7H7BrN2O Boiling Point : -
Linear Structure Formula :BrC6H4C(O)NHNH2 InChI Key :UYIMBYKIIMYFPS-UHFFFAOYSA-N
M.W : 215.05 Pubchem ID :22219
Synonyms :

Calculated chemistry of [ 5933-32-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 45.04
TPSA : 55.12 ?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) : -6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.36
Log Po/w (XLOGP3) : 1.28
Log Po/w (WLOGP) : 1.05
Log Po/w (MLOGP) : 1.89
Log Po/w (SILICOS-IT) : 0.88
Consensus Log Po/w : 1.29

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.25
Solubility : 1.21 mg/ml ; 0.00561 mol/l
Class : Soluble
Log S (Ali) : -2.04
Solubility : 1.97 mg/ml ; 0.00918 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.9
Solubility : 0.272 mg/ml ; 0.00126 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.17

Safety of [ 5933-32-4 ]

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

Application In Synthesis of [ 5933-32-4 ]

* 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 [ 5933-32-4 ]

[ 5933-32-4 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 92-55-7 ]
  • [ 5933-32-4 ]
  • [ 92695-72-2 ]
YieldReaction ConditionsOperation in experiment
97% With sulfuric acid; acetic acid; In methanol; water; for 1h;Reflux; General procedure: Compounds of series I were synthesized by refluxing <strong>[92-55-7]5-nitro-2-furaldehyde diacetate</strong> 98% (5 mmol) and benzhydrazides (3) (5 mmol) in water, sulphuric acid, acetic acid, and methanol (8:7:8:20 v/v) for 1 h. After cooling, the mixture was poured into cold water to precipitate the azomethine derivatives 20(see structural elucidation of the compounds of series I in Supplementary data, p. S2).
  • 2
  • [ 92-55-7 ]
  • [ 5933-32-4 ]
  • [ 1449763-71-6 ]
  • 3
  • [ 5926-51-2 ]
  • [ 5933-32-4 ]
  • C11H6Br2N2O3 [ No CAS ]
  • 4
  • [ 143982-40-5 ]
  • [ 5933-32-4 ]
  • 4-bromo-N'-((imidazo[1,2-a]pyrimidin-2-yl)methylene)benzohydrazide [ No CAS ]
YieldReaction ConditionsOperation in experiment
82% In ethanol; for 5.0h;Reflux; General procedure: To a stirred solution of compound 3 (100 mg, 0.30 mmol) in ethanol was added corresponding benzohydrazides (1.0 mmol) and refluxed for 5 h. The reaction medium was poured into water and extracted with ethyl acetate. The organic layer was washed with water followed by brine solution, dried over anhydrous sodium sulphate, filtered and concentrated under reduced pressure, to obtain the pure compounds.
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