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[ CAS No. 874-89-5 ] {[proInfo.proName]}

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Chemical Structure| 874-89-5
Chemical Structure| 874-89-5
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Jonah B. Eisenberg ; Kwanpyung Lee ; Xin Yuan , et al. DOI: PubMed ID:

Abstract: The hydrogenolysis or hydrodeoxygenation of a carbonyl group, where the C═O group is converted to a CH2 group, is of significant interest in a variety of fields. A challenge in electrochemically achieving hydrogenolysis of a carbonyl group with high selectivity is that electrochemical of a carbonyl group, which converts the C═O group to an alcohol group (CH-OH), is demonstrated not to be the initial step of hydrogenolysis. Instead, and hydrogenolysis occur in parallel, and they are competing reactions. This means that although both hydrogenolysis and require adding H atoms to the carbonyl group, they involve different intermediates formed on the electrode surface. Thus, revealing the difference in intermediates, transition states, and kinetic barriers for hydrogenolysis and pathways is the key to understanding and controlling hydrogenolysis/hydrogenation selectivity of carbonyl compounds. In this study, we aimed to identify features of reactant molecules that can affect their hydrogenolysis/hydrogenation selectivity on a Zn electrode that was previously shown to promote hydrogenolysis over . In particular, we examined the electrochemical of para-substituted compounds with substituent groups having different electron donating/withdrawing abilities. Our results show a strikingly systematic impact of the substituent group where a stronger electron-donating group promotes hydrogenolysis and a stronger electron-withdrawing group promotes . These experimental results are presented with computational results explaining the substituent effects on the thermodynamics and kinetics of electrochemical hydrogenolysis and pathways, which also provide critically needed information and insights into the transition states involved with these pathways.

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Product Details of [ 874-89-5 ]

CAS No. :874-89-5 MDL No. :MFCD00870633
Formula : C8H7NO Boiling Point : -
Linear Structure Formula :- InChI Key :XAASLEJRGFPHEV-UHFFFAOYSA-N
M.W : 133.15 Pubchem ID :160549
Synonyms :

Calculated chemistry of [ 874-89-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.28
TPSA : 44.02 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.59
Log Po/w (XLOGP3) : 0.69
Log Po/w (WLOGP) : 0.9
Log Po/w (MLOGP) : 0.85
Log Po/w (SILICOS-IT) : 1.65
Consensus Log Po/w : 1.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.48
Solubility : 4.43 mg/ml ; 0.0332 mol/l
Class : Very soluble
Log S (Ali) : -1.19
Solubility : 8.56 mg/ml ; 0.0643 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.28
Solubility : 0.7 mg/ml ; 0.00526 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.3

Safety of [ 874-89-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 874-89-5 ]

* 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.

  • Downstream synthetic route of [ 874-89-5 ]

[ 874-89-5 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 874-89-5 ]
  • [ 123986-64-1 ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide; lithium aluminium tetrahydride; In tetrahydrofuran; methanol; (i) 4-Aminomethylbenzyl alcohol preparation 4-(Hydroxymethyl)benzonitrile (1.0 g, 7.5 mmol) dissolved in dry tetrahydrofuran (20 ml) was added slowly into a suspension of LiAlH4 (866 mg, 22.8 mmol) in tetrahydrofuran (20 ml) at room temperature. Foaming with bubble formation was observed while stirring. The light yellow-green suspension was refluxed under N2 overnight. After cooling down to room temperature, methanol (5 ml) was added to the suspension to quench the reaction. The suspension was foaming while stirring and cooling down in ice-bath. When no more bubble formation was observed, sodium hydroxide (20percent, 15 ml) solution was added into the suspension. The solution became colorless while white precipitate was observed. The solution was concentrated in vacuo and the residue was suction filtered. The solid was repeatedly washed with methylene dichloride. The filtrate was combined and washed with water. The organic phase was separated and concentrated by a rotavapor. White solid was obtained as product (1.0 g, yield 98percent). The product underwent prolonged drying in vacuo to remove residue solvent before the next step reaction. 1H-NMR (CDCl3): delta7.31 (m, 4H), 4.67 (s, 2H), 3.85 (s, 2H), 1.76 (s broad, 3H); 13C-NMR (CDCl3): delta142.7, 139.9, 127.5, 127.5, 65.2, 46.4 4-Boc-aminomethylbenzyl alcohol
  • 2
  • [ 67442-07-3 ]
  • [ 874-89-5 ]
  • 2-[(4-cyanobenzyl)oxy]-N-methoxy-N-methylacetamide [ No CAS ]
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