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[ CAS No. 2672-58-4 ] {[proInfo.proName]}

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Chemical Structure| 2672-58-4
Chemical Structure| 2672-58-4
Structure of 2672-58-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2672-58-4 ]

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Product Details of [ 2672-58-4 ]

CAS No. :2672-58-4 MDL No. :MFCD00008434
Formula : C12H12O6 Boiling Point : -
Linear Structure Formula :C6H3(COOCH3)3 InChI Key :RGCHNYAILFZUPL-UHFFFAOYSA-N
M.W : 252.22 Pubchem ID :75881
Synonyms :

Calculated chemistry of [ 2672-58-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 6
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 60.28
TPSA : 78.9 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.63
Log Po/w (XLOGP3) : 1.48
Log Po/w (WLOGP) : 1.05
Log Po/w (MLOGP) : 1.74
Log Po/w (SILICOS-IT) : 1.64
Consensus Log Po/w : 1.71

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.19
Solubility : 1.64 mg/ml ; 0.0065 mol/l
Class : Soluble
Log S (Ali) : -2.74
Solubility : 0.455 mg/ml ; 0.0018 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.63
Solubility : 0.589 mg/ml ; 0.00233 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.7

Safety of [ 2672-58-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2672-58-4 ]

* 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 [ 2672-58-4 ]

[ 2672-58-4 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 67-56-1 ]
  • [ 34846-90-7 ]
  • benzyl-trimethyl-ammonium methylate [ No CAS ]
  • [ 2672-58-4 ]
  • 2
  • [ 2672-58-4 ]
  • [ 36997-31-6 ]
YieldReaction ConditionsOperation in experiment
81.2% With hydrazine hydrate; In ethanol; at 80.0℃; for 24.0h; In a 250mL round-bottomed flask, 100ml of ethanol and 1,3,5-tricarboxylic acid tricresyl ester (1.39g, 5mmol) were added, and then 8ml of hydrazine hydrate was added dropwise, and the reaction was stirred and refluxed at 80C for 24h. After the completion of the reaction, the reaction solution was cooled to room temperature, and a large amount of solid was precipitated and filtered under reduced pressure. The filter cake was washed 3 times with ethanol and dried to obtain pure target compound (3) (1,2,3,5-trihydrazide). Yield 81.2%,
With hydrazine hydrate; In ethanol; for 8.0h;Reflux; Synthesis of intermediate product: Weighing Trimethyl benzenetricarboxylate (5.0 g, 0.02 mol), hydrazine hydrate (85%, 3.79 g, 0.065 mol), Add to a 250 mL flask containing 150 mL of ethanol, reflux under magnetic stirring for 8 h, and disperse heat into a beaker containing a large amount of water. Filtration and recrystallization from ethanol, drying to obtain an intermediate product, to be used; Synthesis of Al3+ probe compounds: The intermediate product (5.0 g, 0.02 mol), salicylaldehyde (7.3 g, 0.06 mol) was weighed and added to a 250 mL flask containing 100 mL of DMF.The reaction was stirred magnetically at 90 C for 8 h, and the heat was dispersed into a beaker containing a large amount of water. Filtered and washed three times with ethanol at 0.06 MPa, Drying under vacuum at 60 C gave a white powdery pure Al3+ probe compound. The calculated yield was 96%.
With ethanol; hydrazine hydrate; at 20.0℃; for 8.0h; (1) The trimesic acidTrimethyl ester (5.0g, 0.02mol) and hydrazine hydrate (85%, 3.79g, 0.065mol) were added to a 250mL flask containing 150mL of ethanol, refluxed for 8h under magnetic stirring at room temperature, and dispersed until it was heated to a large amount of water In the beaker, suction filtered and recrystallized with ethanol,After drying, the product trimesic hydrazide is obtained;
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