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[ CAS No. 34374-88-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 34374-88-4
Chemical Structure| 34374-88-4
Chemical Structure| 34374-88-4
Structure of 34374-88-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 34374-88-4 ]

CAS No. :34374-88-4 MDL No. :MFCD24713435
Formula : C9H6O6 Boiling Point : -
Linear Structure Formula :- InChI Key :KAPNIDMXEKQLMQ-UHFFFAOYSA-N
M.W : 210.14 Pubchem ID :11390177
Synonyms :

Calculated chemistry of [ 34374-88-4 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 6.0
Num. H-bond donors : 3.0
Molar Refractivity : 48.67
TPSA : 111.9 Ų

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) : -6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.14
Log Po/w (XLOGP3) : 0.9
Log Po/w (WLOGP) : 0.24
Log Po/w (MLOGP) : -1.57
Log Po/w (SILICOS-IT) : 0.93
Consensus Log Po/w : 0.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.81
Solubility : 3.27 mg/ml ; 0.0156 mol/l
Class : Very soluble
Log S (Ali) : -2.84
Solubility : 0.307 mg/ml ; 0.00146 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.53
Solubility : 62.6 mg/ml ; 0.298 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.25

Safety of [ 34374-88-4 ]

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 [ 34374-88-4 ]

* 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.

  • Upstream synthesis route of [ 34374-88-4 ]
  • Downstream synthetic route of [ 34374-88-4 ]

[ 34374-88-4 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 108-73-6 ]
  • [ 100-97-0 ]
  • [ 34374-88-4 ]
YieldReaction ConditionsOperation in experiment
0.085 g With trifluoroacetic acid In glycerol at 120℃; for 1.5 h; Cooling with ice; Inert atmosphere; Microwave irradiation in 50ml Erjia bottle, weighed 2g hexamethylenetetramine, slowly add 10ml of fresh trifluoroacetic acid, the reaction exotherm, easy to cause loss of trifluoroacetic acid evaporation, so the bottle placed in the ice In the water bath, 0.67 g of pyrogallol was added under nitrogen protection, protected by 50 ml glycerol, reacted under microwave irradiation at a reaction temperature of 120 ° C and a reaction time of 1.5 h. Thereafter, the material was cooled to room temperature and 30 ml of dichloromethane , Extraction of the trifluoroacetic acid in the mixture, the supernatant extract was subjected to simple secondary distillation (distilled at atmospheric pressure at 40 ° C and then the distillate temperature was raised to 72 ° C). The trifluoroacetic acid 72 ° C) 7ml, after gas chromatography detection, recovery of trifluoroacetic acid concentration of 98.6percent, calculated recovery rate of 70percent. The solution was filtered and the filtrate was extracted with chloroform, and the mixture was extracted with sulfuric acid, and the filtrate was extracted with sulfuric acid, and the filtrate was extracted with sulfuric acid. The filtrate was dried in vacuo to obtain a pale pink solid which was confirmed by H-NMR (Fig. 1) as the target product 1,3,5-triacetal pyromellophenol, product quality was 0.085 g
Reference: [1] Chemistry - A European Journal, 2016, vol. 22, # 47, p. 17029 - 17036
[2] Dyes and Pigments, 2016, vol. 132, p. 291 - 305
[3] Journal of Polymer Science, Part A: Polymer Chemistry, 2018, vol. 56, # 20, p. 2344 - 2353
[4] Journal of Organic Chemistry, 2009, vol. 74, # 8, p. 3168 - 3171
[5] Journal of the American Chemical Society, 2015, vol. 137, # 45, p. 14236 - 14239
[6] Journal of Materials Chemistry A, 2018, vol. 6, # 24, p. 11140 - 11146
[7] Journal of the American Chemical Society, 2018, vol. 140, # 4, p. 1423 - 1427
[8] Organic Letters, 2003, vol. 5, # 21, p. 3823 - 3826
[9] Journal of Organometallic Chemistry, 2009, vol. 694, # 9-10, p. 1254 - 1258
[10] Journal of the American Chemical Society, 2016, vol. 138, # 48, p. 15790 - 15796
[11] Journal of the American Chemical Society, 2018,
[12] Journal of the American Chemical Society, 2017, vol. 139, # 12, p. 4258 - 4261
[13] Journal of Materials Chemistry A, 2018, vol. 6, # 27, p. 13331 - 13339
[14] Chemical Communications, 2013, vol. 49, # 69, p. 7644 - 7646
[15] Journal of the American Chemical Society, 2013, vol. 135, # 45, p. 16821 - 16824
[16] Chemical Communications, 2015, vol. 51, # 61, p. 12178 - 12181
[17] Journal of the American Chemical Society, 2016, vol. 138, # 8, p. 2823 - 2828
[18] RSC Advances, 2016, vol. 6, # 33, p. 28047 - 28054
[19] Patent: CN105461525, 2016, A, . Location in patent: Paragraph 0025; 0026
[20] Journal of the American Chemical Society, 2017, vol. 139, # 12, p. 4513 - 4520
[21] Journal of Materials Chemistry A, 2018, vol. 6, # 4, p. 1621 - 1629
  • 2
  • [ 4396-13-8 ]
  • [ 76-05-1 ]
  • [ 34374-88-4 ]
Reference: [1] Organic Letters, 2016, vol. 18, # 8, p. 1840 - 1843
  • 3
  • [ 108-73-6 ]
  • [ 3473-63-0 ]
  • [ 34374-88-4 ]
Reference: [1] Organic and Biomolecular Chemistry, 2017, vol. 15, # 3, p. 581 - 583
  • 4
  • [ 108-73-6 ]
  • [ 76-05-1 ]
  • [ 34374-88-4 ]
Reference: [1] Chemical Communications (Cambridge, United Kingdom), 2018, vol. 54, # 96, p. 13563 - 13566
[2] Angewandte Chemie - International Edition, 2015, vol. 54, # 45, p. 13225 - 13229[3] Angew. Chem., 2015, vol. 127, # 45, p. 13423 - 13427,5
[4] RSC Advances, 2016, vol. 6, # 55, p. 49425 - 49428
  • 5
  • [ 108-73-6 ]
  • [ 1378802-06-2 ]
  • [ 34374-88-4 ]
Reference: [1] Tetrahedron Letters, 2010, vol. 51, # 34, p. 4579 - 4583
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