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[ CAS No. 121-79-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 121-79-9
Chemical Structure| 121-79-9
Structure of 121-79-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 121-79-9 ]

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Product Details of [ 121-79-9 ]

CAS No. :121-79-9 MDL No. :MFCD00002196
Formula : C10H12O5 Boiling Point : -
Linear Structure Formula :C6H2(OH)3COOC3H7 InChI Key :ZTHYODDOHIVTJV-UHFFFAOYSA-N
M.W : 212.20 Pubchem ID :4947
Synonyms :
Antioxidant PG;Gallic acid propyl esterZ;n-Propyl 3,4,5-trihydroxybenzoate;PG;NSC 2626;n-Propyl gallate
Chemical Name :Propyl 3,4,5-trihydroxybenzoate

Calculated chemistry of [ 121-79-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 53.4
TPSA : 86.99 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.92
Log Po/w (XLOGP3) : 1.8
Log Po/w (WLOGP) : 1.37
Log Po/w (MLOGP) : 0.8
Log Po/w (SILICOS-IT) : 0.99
Consensus Log Po/w : 1.38

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.32
Solubility : 1.01 mg/ml ; 0.00477 mol/l
Class : Soluble
Log S (Ali) : -3.25
Solubility : 0.12 mg/ml ; 0.000568 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.57
Solubility : 5.76 mg/ml ; 0.0272 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.8

Safety of [ 121-79-9 ]

Signal Word:Danger Class:9
Precautionary Statements:P261-P264-P270-P272-P273-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310-P333+P313-P391-P501 UN#:3077
Hazard Statements:H302-H317-H318-H410 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 121-79-9 ]

* 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 [ 121-79-9 ]

[ 121-79-9 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 121-79-9 ]
  • [ 162709-84-4 ]
  • 2
  • [ 121-79-9 ]
  • [ 618-73-5 ]
YieldReaction ConditionsOperation in experiment
With ammonium hydroxide; at 50℃; for 12.0h; Weigh 50g of gallic acid,Pour into a 500ml jar after drying,Then added 25% concentrated ammonia water 250ml,Plug the bottle with a stopper,Stir in a constant temperature water bath at 50 C for 12 h.The reaction solution was then poured into a 1000 ml dry three-necked flask.60 g of m-CPBA was charged and reacted for 10 hours.After the reaction is over,Filter the reaction solution,The filter cake was dissolved in 10% NaOH solution.Put in 250g of activated carbon,Stirring at 35 C,Filtration, the filtrate was extracted three times with dichloromethane, the filtrate was separated, and the filtrate was adjusted to pH 2 with 10% hydrochloric acid.Crystallization, filtration, and drying to obtain pale yellow ellagic acid.Its yield was 84%.
  • 3
  • [ 121-79-9 ]
  • [ 14381-51-2 ]
  • propyl 2-bromo-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulene-8-carboxylate [ No CAS ]
  • 4
  • [ 121-79-9 ]
  • [ 4018-65-9 ]
  • propyl 2-chloro-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulene-8-carboxylate [ No CAS ]
  • 5
  • [ 121-79-9 ]
  • [ 19387-91-8 ]
  • tinidazole propyl gallate [ No CAS ]
YieldReaction ConditionsOperation in experiment
In water; at 60℃; for 1h; (1) Accurately weigh 124 mg of <strong>[19387-91-8]tinidazole</strong> and106 mgPropionate gallatePlacedIn a 50 mL round bottom flask, 10 mL of distilled water was added and a reflux device was installed.(2) The reaction was stirred for 1 hour in a water bath at 60 C, and the solution gradually changed from a colorless solution to a pale yellow clear solution.(3) The reaction solution was filtered through a medium speed filter paper, and the filtrate was placed in a 50 mL beaker. The beaker mouth was covered with a plastic wrap, and three small openings were placed with a syringe, and the crystal was allowed to stand. A yellow bulk solid precipitated after about 24 hours and was eutectic with <strong>[19387-91-8]tinidazole</strong>-propyl gallate drug.
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