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[ CAS No. 24398-88-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 24398-88-7
Chemical Structure| 24398-88-7
Structure of 24398-88-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 24398-88-7 ]

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Product Citations

Product Details of [ 24398-88-7 ]

CAS No. :24398-88-7 MDL No. :MFCD00013529
Formula : C9H9BrO2 Boiling Point : -
Linear Structure Formula :BrC6H4C(O)OC2H5 InChI Key :QAUASTLEZAPQTB-UHFFFAOYSA-N
M.W : 229.07 Pubchem ID :90488
Synonyms :

Calculated chemistry of [ 24398-88-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.23
TPSA : 26.3 ?2

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) : -5.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.19
Log Po/w (XLOGP3) : 3.52
Log Po/w (WLOGP) : 2.63
Log Po/w (MLOGP) : 2.97
Log Po/w (SILICOS-IT) : 2.71
Consensus Log Po/w : 2.8

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.65
Solubility : 0.0513 mg/ml ; 0.000224 mol/l
Class : Soluble
Log S (Ali) : -3.76
Solubility : 0.0402 mg/ml ; 0.000175 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.74
Solubility : 0.0419 mg/ml ; 0.000183 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.62

Safety of [ 24398-88-7 ]

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 [ 24398-88-7 ]

* 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 [ 24398-88-7 ]

[ 24398-88-7 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 24398-88-7 ]
  • [ 63572-73-6 ]
  • C15H14N4O2 [ No CAS ]
  • 2
  • [ 24398-88-7 ]
  • [ 63572-73-6 ]
  • C15H12N4O4 [ No CAS ]
  • 3
  • [ 25475-67-6 ]
  • [ 24398-88-7 ]
  • [ 1370708-53-4 ]
YieldReaction ConditionsOperation in experiment
84% With tris-(dibenzylideneacetone)dipalladium(0); caesium carbonate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; In 1,4-dioxane; for 6h;Inert atmosphere; General procedure: A round-bottomed flask was charged with Pd2(dba)3 (5 mol percent ), ligand (10 molpercent), aryl halide (1mmol), appropriate isoquinolinamine (1 mmol), base (1.5 mmol) and dry solvent (5 mL). Theflask was flushed with argon for 5 min. The mixture was heated at reflux under magnetic stirring.After cooling down to room temperature, the reaction mixture was concentrated and the residuewas purified by flash column chromatography on silica gel.
  • 4
  • [ 24398-88-7 ]
  • [ 10601-99-7 ]
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Technical Information

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