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[ CAS No. 15100-75-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 15100-75-1
Chemical Structure| 15100-75-1
Structure of 15100-75-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 15100-75-1 ]

CAS No. :15100-75-1 MDL No. :MFCD00038894
Formula : C13H20ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :FDMCEXDXULPJPG-MERQFXBCSA-N
M.W : 257.76 Pubchem ID :11459563
Synonyms :
H-Phe-OtBu.HCl

Calculated chemistry of [ 15100-75-1 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.46
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 71.25
TPSA : 52.32 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.87
Log Po/w (WLOGP) : 2.7
Log Po/w (MLOGP) : 2.51
Log Po/w (SILICOS-IT) : 2.18
Consensus Log Po/w : 2.05

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.18
Solubility : 0.171 mg/ml ; 0.000665 mol/l
Class : Soluble
Log S (Ali) : -3.63
Solubility : 0.0607 mg/ml ; 0.000235 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.4
Solubility : 0.103 mg/ml ; 0.0004 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.22

Safety of [ 15100-75-1 ]

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 [ 15100-75-1 ]

* 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 [ 15100-75-1 ]
  • Downstream synthetic route of [ 15100-75-1 ]

[ 15100-75-1 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 63-91-2 ]
  • [ 115-11-7 ]
  • [ 15100-75-1 ]
Reference: [1] Tetrahedron, 1985, vol. 41, # 23, p. 5633 - 5636
  • 2
  • [ 226900-30-7 ]
  • [ 15100-75-1 ]
  • [ 3403-25-6 ]
Reference: [1] Tetrahedron, 2001, vol. 57, # 13, p. 2491 - 2498
  • 3
  • [ 226900-30-7 ]
  • [ 15100-75-1 ]
  • [ 3403-25-6 ]
Reference: [1] Tetrahedron, 2001, vol. 57, # 13, p. 2491 - 2498
  • 4
  • [ 15100-75-1 ]
  • [ 84889-09-8 ]
Reference: [1] Chemical Communications, 2015, vol. 51, # 25, p. 5253 - 5256
  • 5
  • [ 15100-75-1 ]
  • [ 114457-94-2 ]
Reference: [1] Patent: EP3312273, 2018, A1,
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