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[ CAS No. 71989-35-0 ] {[proInfo.proName]}

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Chemical Structure| 71989-35-0
Chemical Structure| 71989-35-0
Structure of 71989-35-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 71989-35-0 ]

CAS No. :71989-35-0 MDL No. :MFCD00077075
Formula : C23H27NO5 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 397.46 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 71989-35-0 ]

Physicochemical Properties

Num. heavy atoms : 29
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.39
Num. rotatable bonds : 9
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 110.33
TPSA : 84.86 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.79
Log Po/w (XLOGP3) : 3.96
Log Po/w (WLOGP) : 4.18
Log Po/w (MLOGP) : 2.62
Log Po/w (SILICOS-IT) : 3.59
Consensus Log Po/w : 3.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.51
Solubility : 0.0122 mg/ml ; 0.0000308 mol/l
Class : Moderately soluble
Log S (Ali) : -5.44
Solubility : 0.00143 mg/ml ; 0.00000361 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.83
Solubility : 0.000583 mg/ml ; 0.00000147 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.49

Safety of [ 71989-35-0 ]

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

Application In Synthesis of [ 71989-35-0 ]

* 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 [ 71989-35-0 ]
  • Downstream synthetic route of [ 71989-35-0 ]

[ 71989-35-0 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 71989-35-0 ]
  • [ 4378-13-6 ]
Reference: [1] Amino Acids, 2014, vol. 46, # 2, p. 367 - 374
[2] Patent: WO2012/136604, 2012, A1, . Location in patent: Page/Page column 42
  • 2
  • [ 71989-35-0 ]
  • [ 4425-82-5 ]
  • [ 4378-13-6 ]
Reference: [1] Chimia, 2010, vol. 64, # 3, p. 200 - 202
  • 3
  • [ 4378-13-6 ]
  • [ 102774-86-7 ]
  • [ 71989-35-0 ]
Reference: [1] Liebigs Annalen der Chemie, 1988, p. 1095 - 1098
  • 4
  • [ 275827-11-7 ]
  • [ 71989-35-0 ]
Reference: [1] Synlett, 2000, # 3, p. 400 - 402
  • 5
  • [ 28920-43-6 ]
  • [ 1254943-38-8 ]
  • [ 71989-35-0 ]
Reference: [1] Journal of Organic Chemistry, 2012, vol. 77, # 23, p. 10575 - 10582
  • 6
  • [ 73731-37-0 ]
  • [ 71989-35-0 ]
Reference: [1] Tetrahedron Letters, 1992, vol. 33, # 49, p. 7605 - 7608
  • 7
  • [ 82911-69-1 ]
  • [ 132776-34-2 ]
  • [ 71989-35-0 ]
Reference: [1] Journal of Organic Chemistry, 1991, vol. 56, # 10, p. 3447 - 3449
  • 8
  • [ 146346-73-8 ]
  • [ 71989-35-0 ]
Reference: [1] Tetrahedron Letters, 1992, vol. 33, # 49, p. 7605 - 7608
  • 9
  • [ 125760-27-2 ]
  • [ 71989-35-0 ]
Reference: [1] Tetrahedron Letters, 1992, vol. 33, # 49, p. 7605 - 7608
  • 10
  • [ 71989-35-0 ]
  • [ 73731-37-0 ]
Reference: [1] Organic Letters, 2012, vol. 14, # 24, p. 6346 - 6349
  • 11
  • [ 71989-35-0 ]
  • [ 189337-28-8 ]
Reference: [1] Angewandte Chemie - International Edition, 2010, vol. 49, # 1, p. 117 - 120
[2] Patent: US2003/229017, 2003, A1, . Location in patent: Page 12
[3] Organic and Biomolecular Chemistry, 2018, vol. 16, # 26, p. 4874 - 4880
[4] Patent: US2003/229013, 2003, A1, . Location in patent: Page 13
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