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[ CAS No. 162651-07-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 162651-07-2
Chemical Structure| 162651-07-2
Structure of 162651-07-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 162651-07-2 ]

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Product Details of [ 162651-07-2 ]

CAS No. :162651-07-2 MDL No. :MFCD09264552
Formula : C5HBrF3NO2S Boiling Point : -
Linear Structure Formula :- InChI Key :KDDAZSADIUMSBH-UHFFFAOYSA-N
M.W : 276.03 Pubchem ID :22337512
Synonyms :

Calculated chemistry of [ 162651-07-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.2
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.78
TPSA : 78.43 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.24
Log Po/w (XLOGP3) : 2.76
Log Po/w (WLOGP) : 3.77
Log Po/w (MLOGP) : 1.24
Log Po/w (SILICOS-IT) : 3.33
Consensus Log Po/w : 2.47

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.44
Solubility : 0.0996 mg/ml ; 0.000361 mol/l
Class : Soluble
Log S (Ali) : -4.06
Solubility : 0.0239 mg/ml ; 0.0000866 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.4
Solubility : 1.09 mg/ml ; 0.00394 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.64

Safety of [ 162651-07-2 ]

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 [ 162651-07-2 ]

* 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.

  • Downstream synthetic route of [ 162651-07-2 ]

[ 162651-07-2 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 162651-07-2 ]
  • [ 93554-88-2 ]
  • [ 162650-65-9 ]
YieldReaction ConditionsOperation in experiment
70% With phosphorus pentachloride; triethylamine; In dichloromethane; water; PREPARATION 4 Synthesis of <strong>[162651-07-2]2-bromo-4-trifluoromethyl-thiazole-5-carboxylic acid</strong> (cyano-thiophen-2-yl-methyl)-amide 1.2g of <strong>[162651-07-2]2-bromo-4-trifluoromethyl-thiazole-5-carboxylic acid</strong> and 1.0g of phosphorus pentachloride were added to 10ml of dichloromethane and then stirred under refluxing for one hour. After removing the solvent and phosphorus oxychloride under reduced pressure, the residue was dissolved again in 10ml of dichloromethane and 0.84g of amino-thiophen-2-yl-acetonitrile hydrochloride and 1.3ml of triethylamine were added thereto at 0oC. The reaction mixture was stirred for 2 hours at normal temperature. Water was added to the reaction mixture and the organic layer was separated. The separated organic layer was dried over anhydrous magnesium sulfate and then evaporated. The residue was then subjected to silica gel column chromatography to obtain 1.2g (Yield 70%) of the title compound.
  • 2
  • [ 72850-79-4 ]
  • [ 162651-07-2 ]
  • 3
  • [ 162651-07-2 ]
  • (Z)-1-(2-bromo-4-(trifluoromethyl)thiazol-5-yl)-2-cyano-2-(2-phenylthiazol-4-yl)vinyl 2-(methylthio)propanoate [ No CAS ]
  • (E)-1-(2-bromo-4-(trifluoromethyl)thiazol-5-yl)-2-cyano-2-(2-phenylthiazol-4-yl)vinyl 2-(methylthio)propanoate [ No CAS ]
  • 4
  • [ 162651-07-2 ]
  • (Z)-1-(2-bromo-4-(trifluoromethyl)thiazol-5-yl)-2-cyano-2-(2-phenylthiazol-4-yl)vinyl 2-methyl-2-(methylthio)propanoate [ No CAS ]
  • (E)-1-(2-bromo-4-(trifluoromethyl)thiazol-5-yl)-2-cyano-2-(2-phenylthiazol-4-yl)vinyl 2-methyl-2-(methylthio)propanoate [ No CAS ]
  • 5
  • [ 162651-07-2 ]
  • C16H7BrF3N3OS2 [ No CAS ]
  • 6
  • [ 288-13-1 ]
  • [ 162651-07-2 ]
  • C8H3BrF3N3OS [ No CAS ]
  • 7
  • [ 344-72-9 ]
  • [ 162651-07-2 ]
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Technical Information

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