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[ CAS No. 3844-53-9 ] {[proInfo.proName]}

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Chemical Structure| 3844-53-9
Chemical Structure| 3844-53-9
Structure of 3844-53-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3844-53-9 ]

CAS No. :3844-53-9 MDL No. :MFCD00039068
Formula : C8H20Cl2N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :DZIYAIZKJOHVQC-KLXURFKVSA-N
M.W : 247.16 Pubchem ID :107468
Synonyms :
L-Lysine ethyl ester dihydrochloride

Calculated chemistry of [ 3844-53-9 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.88
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 61.2
TPSA : 78.34 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) : -6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.34
Log Po/w (WLOGP) : 1.61
Log Po/w (MLOGP) : 0.85
Log Po/w (SILICOS-IT) : 0.22
Consensus Log Po/w : 0.8

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.75
Solubility : 4.35 mg/ml ; 0.0176 mol/l
Class : Very soluble
Log S (Ali) : -2.59
Solubility : 0.64 mg/ml ; 0.00259 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.31
Solubility : 12.2 mg/ml ; 0.0493 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.39

Safety of [ 3844-53-9 ]

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 [ 3844-53-9 ]

* 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.

  • Upstream synthesis route of [ 3844-53-9 ]
  • Downstream synthetic route of [ 3844-53-9 ]

[ 3844-53-9 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 3844-53-9 ]
  • [ 2483-46-7 ]
Reference: [1] Gazzetta Chimica Italiana, 1964, vol. 94, p. 743 - 759
  • 2
  • [ 64-17-5 ]
  • [ 657-27-2 ]
  • [ 3844-53-9 ]
Reference: [1] Chinese Chemical Letters, 2011, vol. 22, # 5, p. 607 - 610
[2] Amino Acids, 2011, vol. 41, # 2, p. 485 - 494
[3] Tetrahedron Letters, 2008, vol. 49, # 11, p. 1759 - 1761
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