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[ CAS No. 13676-47-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 13676-47-6
Chemical Structure| 13676-47-6
Chemical Structure| 13676-47-6
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Product Details of [ 13676-47-6 ]

CAS No. :13676-47-6 MDL No. :MFCD00445970
Formula : C13H11N3O Boiling Point : -
Linear Structure Formula :- InChI Key :UMGYJGHIMRFYSP-UHFFFAOYSA-N
M.W : 225.25 Pubchem ID :614385
Synonyms :

Calculated chemistry of [ 13676-47-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 68.25
TPSA : 78.07 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.83
Log Po/w (XLOGP3) : 2.31
Log Po/w (WLOGP) : 2.68
Log Po/w (MLOGP) : 1.62
Log Po/w (SILICOS-IT) : 1.95
Consensus Log Po/w : 2.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.28
Solubility : 0.119 mg/ml ; 0.000526 mol/l
Class : Soluble
Log S (Ali) : -3.59
Solubility : 0.0582 mg/ml ; 0.000258 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.72
Solubility : 0.00428 mg/ml ; 0.000019 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.67

Safety of [ 13676-47-6 ]

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 [ 13676-47-6 ]

* 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 [ 13676-47-6 ]
  • Downstream synthetic route of [ 13676-47-6 ]

[ 13676-47-6 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 1037-39-4 ]
  • [ 13676-47-6 ]
YieldReaction ConditionsOperation in experiment
95% With phosphoric acid; sodium sulfite In water at 100℃; for 16 h; At room temperature,Add 2-(4-nitrophenyl)-5-nitrobenzoxazole (3.22 g, to a 100 mL ml single-necked flask, 0.01 mol) and 50 mL of water,Adding phosphoric acid,Adjust the pH below 1.JoinSodium thiosulfitesolidbody(8.5g, 0.06mol),Warming up to 100 ° C,Continuous reaction for 16 h.After going to room temperature,filter,The filtrate was neutralized to a pH of 7 by adding a 25 wtpercent aqueous solution of sodium carbonate.The product precipitates from the reaction system,filter,Washed many times,dry,2.14 g of the product 2-(4-aminophenyl)-5-aminobenzoxazole were obtained (yield 95percent, purity (HPLC) >99.9percent).
80% With palladium on activated charcoal In tetrahydrofuran at 50 - 60℃; After the product 5 was dissolved in THF, the metal catalyst Pd / C was added and placed in a hydrogenation tank,Heating and stirring the hydrogen pressure of 260psi (adjust the amount of visible raw materials) hydrogenation reaction, hydrogenation temperature of 50 ~ 60 , and so no longer consume hydrogen and then cool down.The reaction can be carried out using a TLC test piece (eluent: ethyl acetate: n-hexane = 1: 1, Rf = 0.16) to confirm whether the reaction is complete. After the reaction was complete, the Pd / C was filtered,The reaction solution was poured into 1200 ml of n-hexane to precipitate a solid. Filter to collect solids,And dried in a vacuum oven to give 73 g of product 6: Yield 80percent.
Reference: [1] Patent: CN108558770, 2018, A, . Location in patent: Paragraph 0082; 0083; 0084
[2] Chemical Biology and Drug Design, 2012, vol. 79, # 6, p. 1018 - 1024
[3] Patent: TWI558696, 2016, B, . Location in patent: Paragraph 0035; 0040-0041
  • 2
  • [ 7518-70-9 ]
  • [ 1037-39-4 ]
  • [ 13676-47-6 ]
YieldReaction ConditionsOperation in experiment
87% With hydrogen In water Step B
Preparation of 2-(-4-aminophenyl)-5-aminobenzoxazole
2-(4-Nitrophenyl)-5-nitrobenzoxazole (30 g, 0.105 mol), ethoxyethanol (300 mL) and 10 percent Pd/C (300 mg) were placed in a 600 mL Parr Reactor.
The reactor was heated to 70° C. at 50 psi hydrogen (340 kPa) for 3 hours, then 90° C. at 150 psi hydrogen (1033 kPa) for an additional 16 hours.
After the hydrogen was vented off, the solution was filtered hot under nitrogen.
A portion of the solvent (100 mL) was removed from the solution and deionized water (100 mL) was added thereto, causing product to precipitate.
The solution containing the precipitated product was stirred and refluxed for 1 hour.
The solution was cooled to room temperature, and the product was filtered and washed with methanol (50 mL).
The product was dried and 20.7 g (87 percent yield) of an off-white solid having a melting point of 226° C. to 228° C. was obtained.
Reference: [1] Patent: US5739344, 1998, A,
  • 3
  • [ 1129-37-9 ]
  • [ 99-57-0 ]
  • [ 13676-47-6 ]
  • [ 1037-39-4 ]
Reference: [1] Patent: US5567843, 1996, A,
  • 4
  • [ 1129-37-9 ]
  • [ 99-57-0 ]
  • [ 13676-47-6 ]
  • [ 1037-39-4 ]
Reference: [1] Patent: US6222044, 2001, B1,
  • 5
  • [ 150-13-0 ]
  • [ 95-86-3 ]
  • [ 13676-47-6 ]
Reference: [1] Patent: WO2010/111483, 2010, A1, . Location in patent: Page/Page column 83
  • 6
  • [ 122-04-3 ]
  • [ 13676-47-6 ]
Reference: [1] Patent: TWI558696, 2016, B,
  • 7
  • [ 99-57-0 ]
  • [ 13676-47-6 ]
Reference: [1] Patent: TWI558696, 2016, B,
  • 8
  • [ 137-09-7 ]
  • [ 150-13-0 ]
  • [ 13676-47-6 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1969, vol. 6, p. 119 - 121
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