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[ CAS No. 5717-37-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 5717-37-3
Chemical Structure| 5717-37-3
Structure of 5717-37-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 5717-37-3 ]

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Product Citations

Product Citations

Kumar, Vikas ; Johnson, Bryce P. ; Dimas, Dustin A. , et al. DOI: PubMed ID:

Abstract: The widespread utility of isoprenoids has recently sparked interest in efficient synthesis of isoprene-diphosphate precursors. Current efforts have focused on evaluating two-step "isoprenol pathways," which phosphorylate prenyl alcs. using promiscuous kinases/phosphatases. The convergence on isopentenyl phosphate kinases (IPKs) in these schemes has prompted further speculation about the class's utility in synthesizing non-natural isoprenoids. However, the substrate promiscuity of IPKs in general has been largely unexplored. Towards this goal, authors report the biochem. characterization of five novel IPKs from Archaea and the assessment of their substrate specificity using 58 alkyl-monophosphates. This study reveals the IPK-catalyzed synthesis of 38 alkyl-diphosphate analogs and discloses broad substrate specificity of IPKs. Further, to demonstrate the biocatalytic utility of IPK-generated alkyl-diphosphates, they also highlight the synthesis of alkyl-L-tryptophan derivatives using coupled IPK-prenyltransferase reactions. These results reveal IPK-catalyzed reactions are compatible with downstream isoprenoid enzymes and further support their development as biocatalytic tools for the synthesis of non-natural isoprenoids.

Keywords: alternate mevalonate pathway ; biocatalysis ; enzyme promiscuity ; natural products ; terpenoid

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Product Details of [ 5717-37-3 ]

CAS No. :5717-37-3 MDL No. :MFCD00009160
Formula : C23H23O2P Boiling Point : -
Linear Structure Formula :(C6H5)3PC(CH3)COOCH2CH3 InChI Key :KZENFXVDPUMQOE-UHFFFAOYSA-N
M.W : 362.40 Pubchem ID :79792
Synonyms :

Calculated chemistry of [ 5717-37-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.13
Num. rotatable bonds : 6
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 112.78
TPSA : 36.11 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 4.33
Log Po/w (WLOGP) : 3.74
Log Po/w (MLOGP) : 4.95
Log Po/w (SILICOS-IT) : 5.81
Consensus Log Po/w : 3.77

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.93
Solubility : 0.00425 mg/ml ; 0.0000117 mol/l
Class : Moderately soluble
Log S (Ali) : -4.8
Solubility : 0.00571 mg/ml ; 0.0000157 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -8.41
Solubility : 0.00000141 mg/ml ; 0.0000000039 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.14

Safety of [ 5717-37-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 5717-37-3 ]

* 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 [ 5717-37-3 ]

[ 5717-37-3 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 5717-37-3 ]
  • [ 459-04-1 ]
  • [ 189626-04-8 ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; In tert-butyl methyl ether; at 0 - 15℃; for 1.17h; 4-(4-Fluoro-phenyl)-2-methyl-buta-2,3-dienoic acid ethyl ester To a solution of (4-fluoro-phenyl)-acetic acid (22.33 g, 144.9 mmol) in 100 mL of methyl tert-butyl ether and 250 μL of DMF was added 13.02 mL (146.3 mmol) of oxalyl chloride at room temperature dropwise over 30 minutes. The resulting mixture was stirred at room temperature for an additional 20 minutes (HPLC indicated completed reaction), and then the entire solution was added dropwise over 1 hour to a solution of N,N-diisopropylethylamine (50.48 mL, 289.8 mmol) and ethyl 2-(triphenylphosphoranylidene)propionate (50.0 g, 138.0 mmol) in 100 mL of methyl tert-butyl ether, while maintaining the internal temperature between 0-15 C. After the addition was complete, the reaction mixture was stirred for an additional 10 minutes at 0-10 C., when HPLC indicated a completed reaction. The reaction mixture was then diluted with 100 mL of heptane, and stirred for 30 minutes at 0-10 C. The resulting solid was filtered and washed with 2*100 mL of 1:1 methyl tert-butyl ether:heptane.
With N-ethyl-N,N-diisopropylamine; In tert-butyl methyl ether; at 0 - 15℃; for 1.16667h; To a solution of (4-fluoro-phenyl)-acetic acid (22.33 g, 144.9 mmol) in 100 ml_ of methyl terf-butyl ether and 250 μl_ of DMF was added 13.02 ml_ (146.3 mmol) of oxalyl chloride at room temperature dropwise over 30 minutes. The resulting mixture was stirred at room temperature for an additional 20 minutes (HPLC indicated completed reaction), and then the entire solution was added dropwise over 1 hour to a solution of Λ/,Λ/-diisopropylethylamine (50.48 ml_, 289.8 mmol) and ethyl 2- (thphenylphosphoranylidene)propionate (50.0 g, 138.0 mmol) in 100 ml_ of methyl terf-butyl ether, while maintaining the internal temperature between 0-15 C. After the addition was complete, the reaction mixture was stirred for an additional 10 minutes at 0-10 C, when HPLC indicated a completed reaction. The reaction mixture was then diluted with 100 mL of heptane, and stirred for 30 minutes at 0- 10 C. The resulting solid was filtered and washed with 2x 100 mL of 1 :1 methyl tert- butyl ethe?heptane. The filtrate and the washings were combined and washed with 100 mL of water, 100 mL of 1 M citric acid, 2x100 mL of water, then concentrated azeotropically at 25 C/60 mmHg to a total volume of -40 mL. The residue was diluted with 60 ml_ of methyl te/t-butyl ether. This solution was then directly used for the next step.
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