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[ CAS No. 75390-44-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 75390-44-2
Chemical Structure| 75390-44-2
Structure of 75390-44-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 75390-44-2 ]

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Product Details of [ 75390-44-2 ]

CAS No. :75390-44-2 MDL No. :MFCD02665589
Formula : C10H7NOS Boiling Point : -
Linear Structure Formula :- InChI Key :DJWIXPPOXVIXSZ-UHFFFAOYSA-N
M.W : 189.23 Pubchem ID :3538814
Synonyms :

Calculated chemistry of [ 75390-44-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.94
TPSA : 58.2 ?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) : -5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.7
Log Po/w (XLOGP3) : 2.41
Log Po/w (WLOGP) : 2.62
Log Po/w (MLOGP) : 0.87
Log Po/w (SILICOS-IT) : 3.83
Consensus Log Po/w : 2.29

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.03
Solubility : 0.178 mg/ml ; 0.000943 mol/l
Class : Soluble
Log S (Ali) : -3.27
Solubility : 0.101 mg/ml ; 0.000532 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.76
Solubility : 0.0327 mg/ml ; 0.000173 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.24

Safety of [ 75390-44-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H302-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 75390-44-2 ]

* 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 [ 75390-44-2 ]

[ 75390-44-2 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 167366-05-4 ]
  • [ 98-80-6 ]
  • [ 75390-44-2 ]
YieldReaction ConditionsOperation in experiment
29.2% General procedure: Bromoarylaldehyde (1 mmol), aryl or alkenyl-boronicacid (1.2 mmol), and Cs2CO3(2.5 mmol) were dissolved orsuspended in a mixture of 1,4-dioxane (10 mL) and water (5 mL). The resulting mixture was stirred at RT for 5min. Tetrakis (triphenylphosphine) palladium(0) (0.05mmol) was added and the mixture was refluxed for 4-6 h under N2 protection. After cooling to RT, the mixture was dilutedwith CH2Cl2 (10 mL) and the separated aqueous layer wasextracted with CH2Cl2 (3 × 10 mL). The combined organic layers were dried over Na2SO4,filtered, and the solution was concentrated in vacuo to obtain a residue, whichwas purified by silica gel CC using ethyl acetate-petroleum ether gradientelution (1:200-1:4, v/v) to afford the aldehydes.
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