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[ CAS No. 816-66-0 ] {[proInfo.proName]}

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Chemical Structure| 816-66-0
Chemical Structure| 816-66-0
Structure of 816-66-0 * Storage: {[proInfo.prStorage]}

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Product Citations

Product Citations

Kaili Yan ; Morgan L. Huddleston ; Brett A. Gerdes , et al. DOI:

Abstract: Electrochemical conversion of biomass-derived intermediate compounds to high-value products has emerged as a promising approach in the field of biorefinery. Biomass upgrading allows for the production of chemicals from non-fossil-based carbon sources and capitalization on electricity as a green energy input. Amino acids, as products of biomass upgrading, have received relatively little attention. Pharmaceutical and food industries will benefit from an alternative strategy for the production of amino acids that does not rely on inefficient fermentation processes. The use of renewable biomass resources as starting materials makes this proposed strategy more desirable. Herein, we report an electrochemical approach for the selective oxidation of biomass-derived α-hydroxyl acids to α-keto acids, followed by electrochemical reductive amination to yield amino acids as the final products. Such a strategy takes advantage of both reactions at the anode and cathode and produces amino acids under ambient conditions with high energy efficiency. A flow electrolyzer was also successfully employed for the conversion of α-hydroxyl acids to amino acids, highlighting its great potential for large-scale application.

Purchased from AmBeed: ; ; ; ; 56-40-6 ; ; ; ; ; ; 828-01-3 ; 156-06-9 ; ;

Product Details of [ 816-66-0 ]

CAS No. :816-66-0 MDL No. :MFCD00066204
Formula : C6H10O3 Boiling Point : -
Linear Structure Formula :(CH3)2CHCH2COCO2H InChI Key :BKAJNAXTPSGJCU-UHFFFAOYSA-N
M.W : 130.14 Pubchem ID :70
Synonyms :
α-Ketoisocaproic acid;2-Ketoisocaproate;4-methyl-2-Oxovalerate;4-methyl-2-Oxopentanoate;2-Oxoisocaproic Acid;4-MOP;2-Ketoisocapronic Acid;α-Ketoisocaproate;2-Oxoisohexanoate;alpha-ketoisocaproate;alpha-Ketoisocaproic acid;KIC;4-MOV;Ketoleucine;4-Methyl-2-oxovaleric acid

Calculated chemistry of [ 816-66-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 32.93
TPSA : 54.37 ?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) : -6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.06
Log Po/w (XLOGP3) : 0.94
Log Po/w (WLOGP) : 0.69
Log Po/w (MLOGP) : 0.28
Log Po/w (SILICOS-IT) : 0.41
Consensus Log Po/w : 0.68

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.04
Solubility : 11.8 mg/ml ; 0.091 mol/l
Class : Very soluble
Log S (Ali) : -1.67
Solubility : 2.79 mg/ml ; 0.0215 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.39
Solubility : 52.7 mg/ml ; 0.405 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.04

Safety of [ 816-66-0 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3265
Hazard Statements:H314 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 816-66-0 ]

* 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 [ 816-66-0 ]

[ 816-66-0 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 816-66-0 ]
  • [ 16395-58-7 ]
  • (Z)-Ac-Pro-ΔLeu [ No CAS ]
  • 2
  • [ 3060-46-6 ]
  • L-amino acid oxide ase [ No CAS ]
  • [ 816-66-0 ]
  • [ 74-89-5 ]
  • 3
  • [ 816-66-0 ]
  • [ 24316-19-6 ]
  • C24H29NO6 [ No CAS ]
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