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[ CAS No. 19764-30-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 19764-30-8
Chemical Structure| 19764-30-8
Structure of 19764-30-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 19764-30-8 ]

CAS No. :19764-30-8 MDL No. :MFCD00066069
Formula : C8H15NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :WXNXCEHXYPACJF-SSDOTTSWSA-N
M.W : 173.21 Pubchem ID :1241420
Synonyms :
N-Acetyl-R-leucine
Chemical Name :Ac-D-Leu-OH

Calculated chemistry of [ 19764-30-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 45.34
TPSA : 66.4 ?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) : -6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.49
Log Po/w (XLOGP3) : 0.52
Log Po/w (WLOGP) : 0.62
Log Po/w (MLOGP) : 0.53
Log Po/w (SILICOS-IT) : 0.36
Consensus Log Po/w : 0.71

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -0.91
Solubility : 21.2 mg/ml ; 0.123 mol/l
Class : Very soluble
Log S (Ali) : -1.49
Solubility : 5.67 mg/ml ; 0.0327 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.91
Solubility : 21.1 mg/ml ; 0.122 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.73

Safety of [ 19764-30-8 ]

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 [ 19764-30-8 ]

* 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 [ 19764-30-8 ]

[ 19764-30-8 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 253168-94-4 ]
  • [ 19764-30-8 ]
  • [ 608142-28-5 ]
YieldReaction ConditionsOperation in experiment
In methanol; at 20℃; for 8h;Reflux; Inert atmosphere; Compound 4c; (R)-1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethylamine'N-acetyl-D-leucine salt To a 100 ml of single-neck flask equipped with a magnetic stirrer, a reflux-condenser and an inert gas tube were added 1.365 g of compound 3a, 0.519 g of N-acetyl D-leucine, 10 ml of anhydrous methanol. The mixture was refluxed in an oil-bath for 1 hours, stirred for 3 hours at the room temperature, and filtered in vacuo to give 1.290 g of a white solid. The white solid was added in 10 ml of anhydrous methanol. The resultant mixture was refluxed for 1 hour, stirred for 3 hours at the room temperature, and filtered in vacuo to give 1.042 g of a white solid.
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