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[ CAS No. 181954-34-7 ] {[proInfo.proName]}

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Chemical Structure| 181954-34-7
Chemical Structure| 181954-34-7
Structure of 181954-34-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 181954-34-7 ]

CAS No. :181954-34-7 MDL No. :MFCD00237019
Formula : C18H18N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :HDSLKWZYHRLRRL-INIZCTEOSA-N
M.W : 326.35 Pubchem ID :688638
Synonyms :

Calculated chemistry of [ 181954-34-7 ]

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.22
Num. rotatable bonds : 7
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 87.88
TPSA : 101.65 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.92
Log Po/w (XLOGP3) : -0.53
Log Po/w (WLOGP) : 1.94
Log Po/w (MLOGP) : 1.51
Log Po/w (SILICOS-IT) : 1.69
Consensus Log Po/w : 1.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.44
Solubility : 11.9 mg/ml ; 0.0365 mol/l
Class : Very soluble
Log S (Ali) : -1.14
Solubility : 23.9 mg/ml ; 0.0731 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -4.54
Solubility : 0.0093 mg/ml ; 0.0000285 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.7

Safety of [ 181954-34-7 ]

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 [ 181954-34-7 ]

* 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 [ 181954-34-7 ]
  • Downstream synthetic route of [ 181954-34-7 ]

[ 181954-34-7 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 24424-99-5 ]
  • [ 181954-34-7 ]
  • [ 162558-25-0 ]
Reference: [1] Tetrahedron, 1998, vol. 54, # 25, p. 7179 - 7202
[2] Tetrahedron, 2001, vol. 57, # 9, p. 1749 - 1755
  • 2
  • [ 71989-16-7 ]
  • [ 181954-34-7 ]
Reference: [1] ChemBioChem, 2018, vol. 19, # 17, p. 1810 - 1816
[2] Tetrahedron, 2001, vol. 57, # 9, p. 1749 - 1755
[3] Synlett, 2011, # 13, p. 1917 - 1919
[4] Angewandte Chemie - International Edition, 2009, vol. 48, # 43, p. 8124 - 8128
[5] Journal of Peptide Science, 2017, vol. 23, # 3, p. 202 - 214
[6] Journal of Organic Chemistry, 1997, vol. 62, # 20, p. 6918 - 6920
[7] Tetrahedron, 1998, vol. 54, # 25, p. 7179 - 7202
[8] Organic and Biomolecular Chemistry, 2009, vol. 7, # 16, p. 3319 - 3330
[9] Synthesis (Germany), 2014, vol. 46, # 16, p. 2191 - 2200
[10] Angewandte Chemie - International Edition, 2017, vol. 56, # 2, p. 524 - 529[11] Angew. Chem., 2017, vol. 129, # 2, p. 539 - 544,6
  • 3
  • [ 162558-25-0 ]
  • [ 181954-34-7 ]
Reference: [1] Journal of the American Chemical Society, 2002, vol. 124, # 38, p. 11272 - 11273
[2] Journal of Medicinal Chemistry, 2013, vol. 56, # 13, p. 5587 - 5600
[3] Journal of the American Chemical Society, 2014, vol. 136, # 39, p. 13498 - 13501
  • 4
  • [ 82911-69-1 ]
  • [ 181954-34-7 ]
Reference: [1] Journal of Peptide Science, 2017, vol. 23, # 3, p. 202 - 214
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