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[ CAS No. 35543-24-9 ] {[proInfo.proName]}

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Chemical Structure| 35543-24-9
Chemical Structure| 35543-24-9
Structure of 35543-24-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 35543-24-9 ]

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Product Details of [ 35543-24-9 ]

CAS No. :35543-24-9 MDL No. :MFCD00078965
Formula : C17H26ClNO4 Boiling Point : -
Linear Structure Formula :- InChI Key :ZDPACSAHMZADFZ-UHFFFAOYSA-N
M.W : 343.85 Pubchem ID :6420013
Synonyms :
Buflomedil (hydrochloride);NSC 759291;LL-1656;Buflomedil hydrochloride
Chemical Name :4-(Pyrrolidin-1-yl)-1-(2,4,6-trimethoxyphenyl)butan-1-one hydrochloride

Calculated chemistry of [ 35543-24-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.59
Num. rotatable bonds : 8
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 96.47
TPSA : 49.2 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.14
Log Po/w (WLOGP) : -2.02
Log Po/w (MLOGP) : -2.26
Log Po/w (SILICOS-IT) : 3.38
Consensus Log Po/w : 0.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.62
Solubility : 0.0834 mg/ml ; 0.000243 mol/l
Class : Soluble
Log S (Ali) : -3.84
Solubility : 0.0494 mg/ml ; 0.000144 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.38
Solubility : 0.0145 mg/ml ; 0.0000422 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.42

Safety of [ 35543-24-9 ]

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 [ 35543-24-9 ]

* 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 [ 35543-24-9 ]

[ 35543-24-9 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 621-23-8 ]
  • [ 713069-87-5 ]
  • [ 35543-24-9 ]
YieldReaction ConditionsOperation in experiment
60.2 g In a separate dry reaction flask, 33.6 g of 1,3,5-trimethoxybenzene and 27.2 g of anhydrous zinc chloride were added.Dichloromethane 300mL, stirring and cooling to 0-5 degrees after dropping 36.5g 1-pyrrolidinoyl chloride, drops,The reaction was heated to reflux for 2 hours. After the reaction was complete, 15 mL of concentrated hydrochloric acid and 150 mL of pure water were added and washed.The resulting organic phase is washed with saturated sodium bicarbonate solution to a pH of 7-8, and the organic phase is dried over magnesium sulfate and then reduced to dryness.Add 100 mL of anhydrous ethanol to the concentrate.20% hydrochloric acid ethanol100mLAfter stirring the reaction at 60-70C for 1 hour, the ethanol is then reduced to dryness.After adding 400 mL of acetone to the residue and cooling and crystallizing, the white crystal was filtered to obtain 60.2 g of buflomedil hydrochloride.
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