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[ CAS No. 7295-76-3 ] {[proInfo.proName]}

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Chemical Structure| 7295-76-3
Chemical Structure| 7295-76-3
Structure of 7295-76-3 * Storage: {[proInfo.prStorage]}

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Product Citations

Product Citations

Martinez, Kristina Paula ;

Abstract: Inspired by nature, artificial photosynthesis seeks to take solar energy and convert it into storable fuels. Doing so requires the management of multiple redox and acid-base reactions. In natural photosynthesis, organisms couple proton transfer to electron transfer to reduce the overall driving force needed for reaction; this has made research on systems that exhibit proton-coupled electron transfer reactivity of particular interest to researchers in the area of solar fuels. Not only does coupling proton transfer to electron transfer reduces the free energy of reaction needed for the transfer of a redox process, but it also eliminates the generation of high energy intermediate species in multi-electron transfer events. These multi-electron transfer reactions are necessary to reduce protons to dihydrogen or reduce carbon dioxide to formate or carbon monoxide.

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Product Details of [ 7295-76-3 ]

CAS No. :7295-76-3 MDL No. :MFCD00673022
Formula : C6H7NO Boiling Point : No data available
Linear Structure Formula :CH3O(C5H4N) InChI Key :UMJSCPRVCHMLSP-UHFFFAOYSA-N
M.W : 109.13 Pubchem ID :23719
Synonyms :

Calculated chemistry of [ 7295-76-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 30.73
TPSA : 22.12 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.56
Log Po/w (XLOGP3) : 0.99
Log Po/w (WLOGP) : 1.09
Log Po/w (MLOGP) : 0.13
Log Po/w (SILICOS-IT) : 1.4
Consensus Log Po/w : 1.03

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.63
Solubility : 2.56 mg/ml ; 0.0235 mol/l
Class : Very soluble
Log S (Ali) : -1.04
Solubility : 9.88 mg/ml ; 0.0906 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.09
Solubility : 0.891 mg/ml ; 0.00817 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.38

Safety of [ 7295-76-3 ]

Signal Word:Warning Class:
Precautionary Statements:P305+P351+P338 UN#:
Hazard Statements:H227-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 7295-76-3 ]

* 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 [ 7295-76-3 ]

[ 7295-76-3 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 7295-76-3 ]
  • [ 6414-69-3 ]
  • [ 541-41-3 ]
  • 4-(2-Ethoxycarbonyl-ethyl)-3-methoxy-4H-pyridine-1-carboxylic acid ethyl ester [ No CAS ]
  • 2
  • [ 7295-76-3 ]
  • [ 61676-62-8 ]
  • [ 1243312-43-7 ]
YieldReaction ConditionsOperation in experiment
Starting material 3-methoxypyridine VIII (5.0 g, 45.8 mol, 1.0 equiv.)Soluble in 100 ml of Et2O,Add 1.3 equiv. LDA in THF at -100 C.After adding the insulation reaction for 1 hour,Add isopropanol pinacol borate (11.08g, 59.5 mmol, 1.3 equiv.) after 2 hours of incubation,After quenching with water, the reaction was returned to room temperature and stirred for 1 h.Adjust the pH to between 3 and 4, spin dry the aqueous phase, and use the crude product directly for the next reaction.
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