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[ CAS No. 157355-81-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 157355-81-2
Chemical Structure| 157355-81-2
Structure of 157355-81-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 157355-81-2 ]

CAS No. :157355-81-2 MDL No. :MFCD00153365
Formula : C19H19NO5 Boiling Point : -
Linear Structure Formula :- InChI Key :OYULCCKKLJPNPU-APPDUMDISA-N
M.W : 341.36 Pubchem ID :6992532
Synonyms :
(((9H-Fluoren-9-yl)methoxy)carbonyl)-D-threonine

Calculated chemistry of [ 157355-81-2 ]

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.26
Num. rotatable bonds : 7
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 91.14
TPSA : 95.86 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.04
Log Po/w (XLOGP3) : 2.44
Log Po/w (WLOGP) : 2.36
Log Po/w (MLOGP) : 1.74
Log Po/w (SILICOS-IT) : 2.15
Consensus Log Po/w : 2.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.39
Solubility : 0.14 mg/ml ; 0.00041 mol/l
Class : Soluble
Log S (Ali) : -4.1
Solubility : 0.0274 mg/ml ; 0.0000801 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.35
Solubility : 0.0152 mg/ml ; 0.0000446 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.94

Safety of [ 157355-81-2 ]

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 [ 157355-81-2 ]

* 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 [ 157355-81-2 ]
  • Downstream synthetic route of [ 157355-81-2 ]

[ 157355-81-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 632-20-2 ]
  • [ 82911-69-1 ]
  • [ 157355-81-2 ]
Reference: [1] Organic Letters, 2010, vol. 12, # 5, p. 1124 - 1127
[2] Organic Letters, 2016, vol. 18, # 11, p. 2788 - 2791
  • 2
  • [ 632-20-2 ]
  • [ 28920-43-6 ]
  • [ 157355-81-2 ]
Reference: [1] Tetrahedron Letters, 1994, vol. 35, # 37, p. 6937 - 6940
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