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[ CAS No. 637-69-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 637-69-4
Chemical Structure| 637-69-4
Structure of 637-69-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 637-69-4 ]

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Product Citations

Product Details of [ 637-69-4 ]

CAS No. :637-69-4 MDL No. :MFCD00008619
Formula : C9H10O Boiling Point : -
Linear Structure Formula :CH3O(C6H4)CHCH2 InChI Key :UAJRSHJHFRVGMG-UHFFFAOYSA-N
M.W : 134.18 Pubchem ID :12507
Synonyms :

Calculated chemistry of [ 637-69-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.02
TPSA : 9.23 ?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) : -4.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.29
Log Po/w (XLOGP3) : 3.07
Log Po/w (WLOGP) : 2.23
Log Po/w (MLOGP) : 2.37
Log Po/w (SILICOS-IT) : 2.62
Consensus Log Po/w : 2.52

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.92
Solubility : 0.162 mg/ml ; 0.00121 mol/l
Class : Soluble
Log S (Ali) : -2.93
Solubility : 0.157 mg/ml ; 0.00117 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.94
Solubility : 0.155 mg/ml ; 0.00115 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.11

Safety of [ 637-69-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P210-P280-P370+P378-P403+P235-P501 UN#:N/A
Hazard Statements:H227-H315 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 637-69-4 ]

* 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 [ 637-69-4 ]

[ 637-69-4 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 93626-91-6 ]
  • [ 637-69-4 ]
  • [ 4964-76-5 ]
  • [ 14482-11-2 ]
  • 2
  • [ 637-69-4 ]
  • [ 3939-23-9 ]
  • [ 1256379-26-6 ]
  • 3
  • [ 637-69-4 ]
  • [ 4540-87-8 ]
  • (±)-benzyl 2-(4-methoxyphenyl)pyrrolidine-1-carboxylate [ No CAS ]
  • 4
  • [ 637-69-4 ]
  • [ 1873-77-4 ]
  • [ 93247-78-0 ]
  • methyl 3-(2-(1,1,1,3,3,3-hexamethyl-2-(trimethylsilyl)trisilan-2-yl)-1-(4-methoxyphenyl)ethyl)-1H-indole-7-carboxylate [ No CAS ]
  • 5
  • [ 637-69-4 ]
  • [ 93247-78-0 ]
  • C29H26N2O5 [ No CAS ]
YieldReaction ConditionsOperation in experiment
38% With tris[2-phenylpyridinato-C2,N]iridium(III); dipotassium peroxodisulfate; copper(II) bis(trifluoromethanesulfonate); In acetonitrile; at 20℃; for 12h;Inert atmosphere; Schlenk technique; Sealed tube; To the Schlenk sealed reactor was added p-methoxystyrene (0.2 mmol) of formula I-1,7-methoxycarbonylindole (1 mmol, 5 equivalents), Cu(OTf) 2 (0.02 mmol, 10 molpercent), Ir(ppy) 3 (0.02 mmol, 10 molpercent), K2S2O8 (Formula II-7) 0.4 mmol, 2 eq.), and MeCN (2 mL), then argon-protected and stirred at room temperature for 12 hours. After the reaction was completed by TLC or GC-MS, the solvent was evaporated under reduced pressure and the residue was applied to the column. Chromatography (the eluent is n-hexane / ethyl acetate) affords the desired product of formula III-12. The yield was 38percent.
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