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[ CAS No. 62893-24-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 62893-24-7
Chemical Structure| 62893-24-7
Structure of 62893-24-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 62893-24-7 ]

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Product Details of [ 62893-24-7 ]

CAS No. :62893-24-7 MDL No. :MFCD00792472
Formula : C15H17N3O6 Boiling Point : -
Linear Structure Formula :- InChI Key :IPARGUVYMOMVNU-LLVKDONJSA-N
M.W : 335.31 Pubchem ID :2733657
Synonyms :

Calculated chemistry of [ 62893-24-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 6
Num. H-bond acceptors : 6.0
Num. H-bond donors : 3.0
Molar Refractivity : 88.96
TPSA : 127.25 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.85
Log Po/w (XLOGP3) : 0.85
Log Po/w (WLOGP) : -1.17
Log Po/w (MLOGP) : -0.84
Log Po/w (SILICOS-IT) : -0.61
Consensus Log Po/w : -0.18

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.24
Solubility : 1.91 mg/ml ; 0.00571 mol/l
Class : Soluble
Log S (Ali) : -3.11
Solubility : 0.263 mg/ml ; 0.000784 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.57
Solubility : 9.09 mg/ml ; 0.0271 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.74

Safety of [ 62893-24-7 ]

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

Application In Synthesis of [ 62893-24-7 ]

* 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 [ 62893-24-7 ]

[ 62893-24-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 22818-40-2 ]
  • [ 59703-00-3 ]
  • [ 62893-24-7 ]
YieldReaction ConditionsOperation in experiment
83.5% With sodium carbonate; zinc dibromide; In water; at 200℃; for 3h;Autoclave; In 1L three-necked flask were successively added water 800ml, sodium carbonate 56g, stir, added in portions D-(-)-α-hydroxyphenylglycine 83.6g, stirring until completely dissolved, transferred in its entirety to a 2L autoclave within , was added 4-ethyl-2,3-bis-oxo-piperazine-1-carbonyl chloride 105g, zinc bromide, 0.7g, stir lid was closed and open stirring, the system was heated to 150 deg.] C, the reaction was continued 3h, stop stirring, cooling, opening the purge valve, decreased to atmospheric pressure, the solution was transferred to a 2L flask, concentrated out most of the methanol, the mother liquor plus active carbon, filtered and the filtrate was placed in an ice-water bath cooled solution of 6mol / L hydrochloric acid PH = 1.5, a lot of white precipitate crystallization, filtration, drying HO-EPCP pure 136.4g, a yield of 81.4%. Purity by HPLC 99.3%. Was prepared as in Example 1 except that: the condensation reaction temperature is 200 deg.] C, the condensation reaction time was 3h. The resulting HO-EPCP pure 140.1.9g, a yield of 83.5%. Purity by HPLC 97.9%.
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