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[ CAS No. 132034-89-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 132034-89-0
Chemical Structure| 132034-89-0
Structure of 132034-89-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 132034-89-0 ]

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Product Details of [ 132034-89-0 ]

CAS No. :132034-89-0 MDL No. :MFCD00159895
Formula : C12H7IS Boiling Point : No data available
Linear Structure Formula :- InChI Key :SKILYZCQRUBEIH-UHFFFAOYSA-N
M.W : 310.15 Pubchem ID :458353
Synonyms :

Calculated chemistry of [ 132034-89-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 13
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 72.05
TPSA : 28.24 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.74
Log Po/w (XLOGP3) : 5.03
Log Po/w (WLOGP) : 4.66
Log Po/w (MLOGP) : 4.7
Log Po/w (SILICOS-IT) : 5.66
Consensus Log Po/w : 4.56

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.62
Solubility : 0.000746 mg/ml ; 0.0000024 mol/l
Class : Moderately soluble
Log S (Ali) : -5.36
Solubility : 0.00134 mg/ml ; 0.00000433 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.95
Solubility : 0.000346 mg/ml ; 0.00000112 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.39

Safety of [ 132034-89-0 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P270-P273-P301+P312-P330 UN#:
Hazard Statements:H302-H413 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 132034-89-0 ]

* 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 [ 132034-89-0 ]

[ 132034-89-0 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 132034-89-0 ]
  • [ 641144-16-3 ]
  • C26H15BrS [ No CAS ]
YieldReaction ConditionsOperation in experiment
85.4% With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In water; acetic acid; toluene;Inert atmosphere; Reflux; (1) In a 250 mL three-necked flask, nitrogen gas is introduced.Add 0.02 mol b-1, 0.022 mol a-1 and 0.06 mol K2CO3, and add 150 ml of toluene.a mixed solution of acetic acid and water, then 0.0003 mol of tetrakis(triphenylphosphine)palladium, and stirred.Heat the reflux reaction for 10 hours, sample the plate,The reaction is complete. Natural cooling, 200ml and extracted with ethyl acetate, layers were separated, the extract was dried over anhydrous sulfate, filtered and the filtrate by rotary evaporation, purified by silica gel column to give intermediate I, HPLC purity 99.0%, yield 85.4%.
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