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[ CAS No. 109425-51-6 ] {[proInfo.proName]}

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Chemical Structure| 109425-51-6
Chemical Structure| 109425-51-6
Structure of 109425-51-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 109425-51-6 ]

CAS No. :109425-51-6 MDL No. :MFCD00043332
Formula : C40H33N3O4 Boiling Point : -
Linear Structure Formula :- InChI Key :XXMYDXUIZKNHDT-QNGWXLTQSA-N
M.W : 619.71 Pubchem ID :11422193
Synonyms :

Calculated chemistry of [ 109425-51-6 ]

Physicochemical Properties

Num. heavy atoms : 47
Num. arom. heavy atoms : 35
Fraction Csp3 : 0.12
Num. rotatable bonds : 12
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 180.05
TPSA : 93.45 Ų

Pharmacokinetics

GI absorption : Low
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) : -4.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.08
Log Po/w (XLOGP3) : 7.54
Log Po/w (WLOGP) : 7.26
Log Po/w (MLOGP) : 4.65
Log Po/w (SILICOS-IT) : 6.48
Consensus Log Po/w : 6.0

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -8.19
Solubility : 0.00000399 mg/ml ; 0.0000000064 mol/l
Class : Poorly soluble
Log S (Ali) : -9.34
Solubility : 0.000000285 mg/ml ; 0.0000000005 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -12.73
Solubility : 0.0000000001 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.93

Safety of [ 109425-51-6 ]

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 [ 109425-51-6 ]

* 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 [ 109425-51-6 ]
  • Downstream synthetic route of [ 109425-51-6 ]

[ 109425-51-6 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 109425-51-6 ]
  • [ 35146-32-8 ]
YieldReaction ConditionsOperation in experiment
83% With piperidine In tetrahydrofuran for 2 h; Fmoc-His(Trt)-OH 100 g 0.161 mol 1 Eq Piperidine 140 g 1.614 mol 10 EqTHF 2000 ml lOOg Fmoc-His(Trt)-OH are dissolved in 2000 mL THF and treated with 140 g piperidine for 2 h under stirring with a mechanical stirrer blade. TLC indicated complete FMOC removal after that period.Water (approximately 4 L) was added and stirred for another 30 minutes. The precipitate was filtered with suction. The clear filtrate was concentrated to remove all TFfF. The pH was adjusted to 2.5 with dilute HCl and the mixture stirred overnight. Filtration yielded 53 g colorless crystals (83 percent), which were dried in the air overnight.
Reference: [1] Patent: WO2012/136604, 2012, A1, . Location in patent: Page/Page column 42-43
[2] Tetrahedron Letters, 2014, vol. 55, # 11, p. 1949 - 1951
  • 2
  • [ 109425-51-6 ]
  • [ 98-79-3 ]
  • [ 24305-27-9 ]
Reference: [1] Chemical communications (Cambridge, England), 2003, # 8, p. 972 - 973
  • 3
  • [ 29022-11-5 ]
  • [ 71989-26-9 ]
  • [ 109425-51-6 ]
  • [ 49557-75-7 ]
Reference: [1] Dalton Transactions, 2005, # 4, p. 728 - 734
  • 4
  • [ 68858-20-8 ]
  • [ 71989-31-6 ]
  • [ 71989-14-5 ]
  • [ 71989-23-6 ]
  • [ 71989-38-3 ]
  • [ 109425-51-6 ]
  • [ 4474-91-3 ]
Reference: [1] European Journal of Inorganic Chemistry, 2016, vol. 2016, # 35, p. 5427 - 5434
  • 5
  • [ 82911-69-1 ]
  • [ 35146-32-8 ]
  • [ 109425-51-6 ]
Reference: [1] Synthetic Communications, 2009, vol. 39, # 11, p. 2022 - 2031
  • 6
  • [ 28920-43-6 ]
  • [ 35146-32-8 ]
  • [ 109425-51-6 ]
Reference: [1] Liebigs Annalen der Chemie, 1987, p. 1025 - 1030
  • 7
  • [ 109425-51-6 ]
  • [ 116611-64-4 ]
Reference: [1] Biopolymers, 2017, vol. 108, # 2,
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