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[ CAS No. 946513-95-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 946513-95-7
Chemical Structure| 946513-95-7
Structure of 946513-95-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 946513-95-7 ]

CAS No. :946513-95-7 MDL No. :
Formula : C14H13NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :ZLUFXIZISRCDHH-UHFFFAOYSA-N
M.W : 259.26 Pubchem ID :138978589
Synonyms :

Calculated chemistry of [ 946513-95-7 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 69.93
TPSA : 63.68 Ų

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 : No
Log Kp (skin permeation) : -6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.34
Log Po/w (XLOGP3) : 2.52
Log Po/w (WLOGP) : 1.55
Log Po/w (MLOGP) : 2.43
Log Po/w (SILICOS-IT) : 1.78
Consensus Log Po/w : 2.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.07
Solubility : 0.22 mg/ml ; 0.00085 mol/l
Class : Soluble
Log S (Ali) : -3.5
Solubility : 0.0813 mg/ml ; 0.000314 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.91
Solubility : 0.317 mg/ml ; 0.00122 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.3

Safety of [ 946513-95-7 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 946513-95-7 ]

* 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 [ 946513-95-7 ]

[ 946513-95-7 ] Synthesis Path-Downstream   1~3

  • 1
  • 1,3-dioxoisoindolin-2-yl cyclopentanecarboxylate [ No CAS ]
  • [ 91-64-5 ]
  • 3-cyclopentyl-2H-chromen-2-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
78% With 1,4-diaza-bicyclo[2.2.2]octane; tris(2,2′-bipyridine)ruthenium(II) dichloride hexahydrate In N,N-dimethyl acetamide at 20℃; for 2h; Schlenk technique; Sealed tube; Irradiation; regioselective reaction;
75% With N,N,N,N,-tetramethylethylenediamine; triphenylphosphine; sodium iodide In N,N-dimethyl-formamide at 20℃; for 3h; Inert atmosphere; Irradiation; Sealed tube; regioselective reaction; Typical procedure General procedure: coumarin (1a, 0.2 mmol), cyclohexyl N-hydroxyphthalimide ester (2a, 0.24 mmol), NaI (1.5 equiv.), PPh3 (20 mmol %), TMEDA (2.0 equiv.), DMF (1.0 mL) were placed in 10 mL Schlenk tube under N2 atmosphere, then stirred under 20 W blue light for 3 h and monitored by GC or GC-MS or TLC. After completion of the reaction, the reaction mixture was diluted with EtOAc and washed with H2O. The organic layer was dried with anhydrous Na2SO4, filtered, and concentrated in vacuo. The residue was purified by column chromatography on silica gel and eluted with petroleum ether/ethyl acetate to afford the pure products.
  • 2
  • [ 946513-95-7 ]
  • [ 1197957-18-8 ]
  • [ 2703040-86-0 ]
YieldReaction ConditionsOperation in experiment
46% With (1,2-dimethoxyethane)dichloronickel(II); Ir(p-CF<SUB>3</SUB>-ppy)<SUB>3</SUB>; N-ethyl-N,N-diisopropylamine; 4,4'-di-tert-butyl-2,2'-bipyridine In dimethyl sulfoxide at 23℃; for 16h; Irradiation; Inert atmosphere;
  • 3
  • [ 1121-60-4 ]
  • [ 946513-95-7 ]
  • [ 157592-43-3 ]
YieldReaction ConditionsOperation in experiment
68% With triethylamine In dimethyl sulfoxide at 20℃; for 14h; Inert atmosphere; Schlenk technique; Irradiation;
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