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[ CAS No. 81569-51-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 81569-51-9
Chemical Structure| 81569-51-9
Chemical Structure| 81569-51-9
Structure of 81569-51-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 81569-51-9 ]

CAS No. :81569-51-9 MDL No. :MFCD09998944
Formula : C6H6BrNO2S Boiling Point : -
Linear Structure Formula :- InChI Key :RKVCIABWEOYYOZ-UHFFFAOYSA-N
M.W : 236.09 Pubchem ID :13015616
Synonyms :

Calculated chemistry of [ 81569-51-9 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.06
TPSA : 67.43 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.34
Log Po/w (XLOGP3) : 2.56
Log Po/w (WLOGP) : 2.0
Log Po/w (MLOGP) : 0.81
Log Po/w (SILICOS-IT) : 3.03
Consensus Log Po/w : 2.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.12
Solubility : 0.179 mg/ml ; 0.000757 mol/l
Class : Soluble
Log S (Ali) : -3.62
Solubility : 0.0561 mg/ml ; 0.000238 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.62
Solubility : 0.57 mg/ml ; 0.00242 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.7

Safety of [ 81569-51-9 ]

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 [ 81569-51-9 ]

* 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 [ 81569-51-9 ]

[ 81569-51-9 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 908094-01-9 ]
  • [ 40003-41-6 ]
  • [ 81569-51-9 ]
  • 3
  • [ 81569-51-9 ]
  • [ 57260-71-6 ]
  • C15H23N3O4S [ No CAS ]
YieldReaction ConditionsOperation in experiment
70% With N-ethyl-N,N-diisopropylamine; In 1,4-dioxane; at 95.0℃;Inert atmosphere; A mixture of <strong>[81569-51-9]methyl 2-bromo-4-methylthiazole-5-carboxylate</strong> (472 mg, 2 mmol), tert-butyl piperazine-1 -carboxylate (1.12 g, 6 mmol), DIPEA (1.29 g, 10 mmol) in1 ,4-dioxane (30 mE) was stirred at 95 C. under N2 atmosphere for overnight. The mixture was cool and added EA(100 mE) and water (100 mE), stirred for 30 mm, the organiclayer was separated, dried, concentrated to get a residue,which was washed by PE (100 mE) to obtain compound 2(477 g, 70%) as a light yellow solid.
  • 4
  • [ 81569-51-9 ]
  • C19H21N5OS2 [ No CAS ]
  • 5
  • [ 81569-51-9 ]
  • C14H21N3O4S [ No CAS ]
  • 6
  • [ 81569-51-9 ]
  • C29H37N5O5S2 [ No CAS ]
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