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[ CAS No. 57728-61-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 57728-61-7
Chemical Structure| 57728-61-7
Chemical Structure| 57728-61-7
Structure of 57728-61-7 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 57728-61-7 ]

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Product Details of [ 57728-61-7 ]

CAS No. :57728-61-7 MDL No. :MFCD00640946
Formula : C10H11NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :JPKBHIBVUXBFSZ-UHFFFAOYSA-N
M.W : 209.20 Pubchem ID :585524
Synonyms :

Calculated chemistry of [ 57728-61-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 52.51
TPSA : 75.63 Ų

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) : -7.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.29
Log Po/w (XLOGP3) : 0.28
Log Po/w (WLOGP) : 0.51
Log Po/w (MLOGP) : 0.58
Log Po/w (SILICOS-IT) : 0.71
Consensus Log Po/w : 0.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.28
Solubility : 11.0 mg/ml ; 0.0525 mol/l
Class : Very soluble
Log S (Ali) : -1.43
Solubility : 7.77 mg/ml ; 0.0372 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.31
Solubility : 1.02 mg/ml ; 0.00489 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.41

Safety of [ 57728-61-7 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 57728-61-7 ]

* 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 [ 57728-61-7 ]

[ 57728-61-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 57728-61-7 ]
  • [ 283-38-5 ]
  • [ 376392-01-7 ]
YieldReaction ConditionsOperation in experiment
Stage #1: N-3-methoxybenzoylglycine With dicyclohexyl-carbodiimide In 1,4-dioxane at 20℃; for 0.5h; Stage #2: 1,4-diazabicyclo[3.2.2]nonane In 1,4-dioxane for 2h; 3.2 3.2 N-[2-(1,4-Diazabicyclo[3.2.2]non-4-yl)-2-oxoethyl]-3-methoxybenzamide 3.2 N-[2-(1,4-Diazabicyclo[3.2.2]non-4-yl)-2-oxoethyl]-3-methoxybenzamide 0.42 g (2 mmol) of N-(3-methoxybenzoyl)_glycine dissolved in 20 ml of dioxane is placed in a 50 ml round-bottomed flask, 0.45 g (2.2 mmol) of dicyclohexylcarbodiimide is added and the mixture is stirred at room temperature for 30 minutes, 0.25 g (2 mmol) of 1,4-diazabicyclo[3.2.2]nonane is added and the mixture is stirred for a further two hours. 20 ml of water are added, the precipitate formed is filtered off and the filtrate is extracted with chloroform. The organic phase is extracted with aqueous 0.1N hydrochloric acid solution and the aqueous extraction phase is basified to pH 10 by addition of concentrated aqueous sodium hydroxide solution and extracted with chloroform. The organic phase is dried over sodium sulfate-and concentrated under reduced pressure. 0.43 g of product is obtained in the form of an amorphous solid.
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