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[ CAS No. 31127-54-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 31127-54-5
Chemical Structure| 31127-54-5
Chemical Structure| 31127-54-5
Structure of 31127-54-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 31127-54-5 ]

CAS No. :31127-54-5 MDL No. :MFCD00083097
Formula : C13H10O5 Boiling Point : -
Linear Structure Formula :- InChI Key :ZRDYULMDEGRWRC-UHFFFAOYSA-N
M.W : 246.22 Pubchem ID :919792
Synonyms :

Calculated chemistry of [ 31127-54-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 4.0
Molar Refractivity : 64.41
TPSA : 97.99 Ų

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 : Yes
Log Kp (skin permeation) : -6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.01
Log Po/w (XLOGP3) : 2.39
Log Po/w (WLOGP) : 1.74
Log Po/w (MLOGP) : 0.58
Log Po/w (SILICOS-IT) : 1.43
Consensus Log Po/w : 1.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.23
Solubility : 0.144 mg/ml ; 0.000584 mol/l
Class : Soluble
Log S (Ali) : -4.09
Solubility : 0.0201 mg/ml ; 0.0000815 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.57
Solubility : 0.664 mg/ml ; 0.0027 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.96

Safety of [ 31127-54-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 31127-54-5 ]

* 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.

  • Upstream synthesis route of [ 31127-54-5 ]
  • Downstream synthetic route of [ 31127-54-5 ]

[ 31127-54-5 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 87-66-1 ]
  • [ 99-96-7 ]
  • [ 31127-54-5 ]
YieldReaction ConditionsOperation in experiment
78.16% at 50 - 130℃; for 4.5 h; Inert atmosphere The acylating agent was 0.11 mol of p-hydroxybenzoic acid and 0.1 mol of pyrogallic acid,Concentrated sulfuric acid 0.015 mol was mixed in a reactor,Into the inert gas 10min,When the system temperature rose to 70-80 ,Closed reactorAt 110-130 ,Pressure 0.1-5MPa,Closed reaction 3h,The reaction was cooled to 50-60 ° C,Insulation 1.5h,Add 20percent ethanol 200ml,Crystallization at 0-5 ,Filter drying,To get the product.The molar yield of the product was 78.16percentHPLC ≥ 98.5percent.
78.5% With aluminum (III) chloride In i-Amyl alcohol at 90 - 130℃; for 6 h; Inert atmosphere The acylation reagent p-hydroxybenzoic acid 0.11mol, pyrogallic acid 0.1mol,0.015 mol of aluminum trichloride and 500 ml of isoamyl alcohol were mixed in the reactor, an inert gas was introduced,When the system temperature was raised to 90-100 , stop the access, continue to heat the reaction at 110-130 for 6h, TLC trace to the end of the reaction, the reaction temperature was cooled to 50-60 , incubated for 1h,Water (100 ml) was added and the layers were separated. The organic layer was crystallized at 0-5 ° C, filtered and dried to give the product.Product molar yield of 78.50percent, HPLC ≥ 98.5percent.
Reference: [1] Patent: CN106349036, 2017, A, . Location in patent: Paragraph 0032-0037
[2] Patent: CN106365961, 2017, A, . Location in patent: Paragraph 0030; 0031; 0032; 0033; 0034; 0035
[3] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 2, p. 482
[4] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 2, p. 483
[5] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 2, p. 483
  • 2
  • [ 28141-24-4 ]
  • [ 87-66-1 ]
  • [ 31127-54-5 ]
YieldReaction ConditionsOperation in experiment
77.2% With aluminum (III) chloride In i-Amyl alcohol at 90 - 130℃; for 5.5 h; Inert atmosphere The acylation reagent p-hydroxybenzoyl chloride 0.11mol, pyrophilic gallic acid 0.1mol, aluminum trichloride 0.010mol andIsoamyl alcohol 400ml mixed in the reactor, the introduction of inert gas, when the system temperature was raised to 90-100 , stop access, followingContinued heating at 110-130 ° C for 5.5h, TLC trace to the end of the reaction, the reaction temperature was cooled to 50-60 ° C, incubated 1.5h, addWater 200ml, layered, organic layer at 0-5 ° C crystallization, filtration and drying to give the product. The molar yield of the product was 77.20percent, HPLC≥98.5percent.
72.6% at 50 - 130℃; for 6.5 h; Inert atmosphere The acylating agent was 0.11 mol of p-hydroxybenzoyl chloride and 0.1 mol of pyrogallic acid,Concentrated sulfuric acid 0.015 mol was mixed in a reactor,Into the inert gas 30min,When the system temperature rose to 70-80 ,Closed reactorAt 110-130 ,Pressure 0.1-5MPa,Closed reaction 4h,The reaction was cooled to 50-60 ° C,Insulation 2h,Add 20percent ethanol 350ml,Crystallization at 0-5 ,Filter drying,To get the product.The molar yield of the product was 72.60percentHPLC ≥ 98.5percent.
Reference: [1] Patent: CN106365961, 2017, A, . Location in patent: Paragraph 0036; 0037; 0038; 0039; 0040; 0041
[2] Patent: CN106349036, 2017, A, . Location in patent: Paragraph 0038-0043
  • 3
  • [ 120-47-8 ]
  • [ 87-66-1 ]
  • [ 31127-54-5 ]
YieldReaction ConditionsOperation in experiment
73.2% With aluminum (III) chloride In i-Amyl alcohol at 90 - 130℃; for 4.5 h; Inert atmosphere 0.11mol of ethyl p-hydroxybenzoate, 0.1mol of pyrogallic acid, 0.013mol of aluminum trichlorideAnd isoamyl alcohol 450ml mixed in the reactor, the introduction of inert gas, when the system temperature was raised to 90-100 , stop the access,Continue to heat the reaction at 110-130 4.5h, TLC trace to the end of the reaction, the reaction temperature was cooled to 50-60 , incubated 1.5h,Water 150ml was added and the layers were separated. The organic layer was crystallized at 0-5 ° C, filtered and dried to give the product. The molar yield of the product was 73.20percentHPLC ≧ 98.5percent.
70.8% at 50 - 130℃; for 3.5 h; Inert atmosphere The acylating agent was 0.11 mol of ethyl p-hydroxybenzoate and 0.1 mol of pyrogallic acid,Concentrated sulfuric acid 0.015 mol was mixed in a reactor,Into the inert gas 30min,When the system temperature rose to 70-80 ,Closed reactorAt 110-130 ,Pressure 0.1-5MPa,Closed reaction 2h,The reaction was cooled to 50-60 ° C,Insulation 1h,Add 20percent ethanol 300ml,Crystallization at 0-5 ,Filter drying,To get the product.The molar yield of the product was 70.80percentHPLC ≥ 98.5percent.
Reference: [1] Patent: CN106365961, 2017, A, . Location in patent: Paragraph 0042; 0043; 0044; 0045; 0046; 0047
[2] Patent: CN106349036, 2017, A, . Location in patent: Paragraph 0044-0049
  • 4
  • [ 619-57-8 ]
  • [ 87-66-1 ]
  • [ 31127-54-5 ]
YieldReaction ConditionsOperation in experiment
70.6% With aluminum (III) chloride In i-Amyl alcohol at 90 - 130℃; for 5.5 h; Inert atmosphere Will be acylatedReagents p-hydroxybenzoic acid amine0.09 mol, pyrogallol 0.1 mol,0.013 mol of aluminum trichloride and 300 ml of isoamyl alcohol were mixed in a reactor, an inert gas was introduced,When the system temperature was raised to 90-100 , stop the access, continue heating at 110-130 reaction 5.5h, TLC trace to the end of the reaction, the reaction temperature was completed to 50-60 , incubated for 1h,Water 200ml was added and the layers were separated. The organic layer was crystallized at 0-5 ° C, filtered and dried to give the product. The molar yield of the product was 70.60percent, HPLC≥98.5percent.
Reference: [1] Patent: CN106365961, 2017, A, . Location in patent: Paragraph 0048; 0049
  • 5
  • [ 100-66-3 ]
  • [ 7169-07-5 ]
  • [ 31127-54-5 ]
Reference: [1] Journal of the American Chemical Society, 1949, vol. 71, p. 3663
  • 6
  • [ 610-02-6 ]
  • [ 108-95-2 ]
  • [ 31127-54-5 ]
Reference: [1] Archiv der Pharmazie, 2011, vol. 344, # 2, p. 71 - 77
[2] Journal of Enzyme Inhibition and Medicinal Chemistry, 2011, vol. 26, # 3, p. 449 - 452
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