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[ CAS No. 53363-89-6 ] {[proInfo.proName]}

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Chemical Structure| 53363-89-6
Chemical Structure| 53363-89-6
Structure of 53363-89-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 53363-89-6 ]

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Product Details of [ 53363-89-6 ]

CAS No. :53363-89-6 MDL No. :MFCD00038522
Formula : C12H23NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :YXJFAOXATCRIKU-VIFPVBQESA-N
M.W : 245.32 Pubchem ID :7010555
Synonyms :

Calculated chemistry of [ 53363-89-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 66.18
TPSA : 66.84 ?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) : -6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.61
Log Po/w (XLOGP3) : 2.43
Log Po/w (WLOGP) : 2.35
Log Po/w (MLOGP) : 1.7
Log Po/w (SILICOS-IT) : 0.88
Consensus Log Po/w : 1.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.43
Solubility : 0.912 mg/ml ; 0.00372 mol/l
Class : Soluble
Log S (Ali) : -3.48
Solubility : 0.0819 mg/ml ; 0.000334 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.16
Solubility : 17.0 mg/ml ; 0.0692 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.9

Safety of [ 53363-89-6 ]

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

Application In Synthesis of [ 53363-89-6 ]

* 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 [ 53363-89-6 ]

[ 53363-89-6 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 53363-89-6 ]
  • [ 17664-93-6 ]
  • C25H40N2O5 [ No CAS ]
  • 2
  • [ 16937-99-8 ]
  • [ 16948-16-6 ]
  • [ 53363-89-6 ]
  • C12H21NO4 [ No CAS ]
  • C12H21NO4 [ No CAS ]
  • C24H40NO4PolSi [ No CAS ]
  • [ 13734-31-1 ]
  • C53H88N7O7PolSi [ No CAS ]
  • 3
  • [ 53363-89-6 ]
  • [ 66866-69-1 ]
YieldReaction ConditionsOperation in experiment
62.1 g With hydrogenchloride; In dichloromethane; at 15℃; (3) Put 880mL of dichloromethane and 88.3g of N-methyl-Boc-L-leucine into a 2L reaction flask equipped with a thermometer at 15C, stir to dissolve and clear,Pass in hydrogen chloride gas very slowly. As the reaction progresses, the system slowly becomes turbid.A white solid precipitates out. After the raw material has reacted completely, filter it.Obtain 62.1g of N-methyl-L-leucine hydrochloride;
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