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[ CAS No. 73259-81-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 73259-81-1
Chemical Structure| 73259-81-1
Structure of 73259-81-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 73259-81-1 ]

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Product Details of [ 73259-81-1 ]

CAS No. :73259-81-1 MDL No. :MFCD00236843
Formula : C8H16N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :KRJLRVZLNABMAT-YFKPBYRVSA-N
M.W : 204.22 Pubchem ID :2755946
Synonyms :
Boc-L-Dap-OH

Calculated chemistry of [ 73259-81-1 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 6
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 49.56
TPSA : 101.65 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) : -9.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.51
Log Po/w (XLOGP3) : -2.66
Log Po/w (WLOGP) : -0.08
Log Po/w (MLOGP) : -0.3
Log Po/w (SILICOS-IT) : -0.93
Consensus Log Po/w : -0.49

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 0.97
Solubility : 1890.0 mg/ml ; 9.24 mol/l
Class : Highly soluble
Log S (Ali) : 1.07
Solubility : 2420.0 mg/ml ; 11.9 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.31
Solubility : 101.0 mg/ml ; 0.494 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.68

Safety of [ 73259-81-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 73259-81-1 ]

* 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 [ 73259-81-1 ]
  • Downstream synthetic route of [ 73259-81-1 ]

[ 73259-81-1 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 225780-77-8 ]
  • [ 73259-81-1 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 1999, vol. 7, # 3, p. 543 - 564
  • 2
  • [ 7536-55-2 ]
  • [ 73259-81-1 ]
Reference: [1] Organic and Biomolecular Chemistry, 2013, vol. 11, # 5, p. 773 - 780
[2] Tetrahedron, 1994, vol. 50, # 33, p. 9873 - 9882
[3] Tetrahedron Letters, 1998, vol. 39, # 49, p. 8925 - 8928
[4] Bioorganic and Medicinal Chemistry Letters, 2003, vol. 13, # 13, p. 2101 - 2104
[5] Chemical Communications, 2011, vol. 47, # 4, p. 1198 - 1200
[6] Journal of Organic Chemistry, 2012, vol. 77, # 13, p. 5696 - 5704
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