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[ CAS No. 21209-51-8 ] {[proInfo.proName]}

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Chemical Structure| 21209-51-8
Chemical Structure| 21209-51-8
Structure of 21209-51-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 21209-51-8 ]

CAS No. :21209-51-8 MDL No. :MFCD00037824
Formula : C18H19NO5 Boiling Point : -
Linear Structure Formula :- InChI Key :MHHDPGHZHFJLBZ-INIZCTEOSA-N
M.W : 329.35 Pubchem ID :6992970
Synonyms :
Z-Ser-obzl

Calculated chemistry of [ 21209-51-8 ]

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.22
Num. rotatable bonds : 10
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 86.85
TPSA : 84.86 Ų

Pharmacokinetics

GI absorption : High
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) : -6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.89
Log Po/w (XLOGP3) : 2.2
Log Po/w (WLOGP) : 1.71
Log Po/w (MLOGP) : 1.9
Log Po/w (SILICOS-IT) : 2.32
Consensus Log Po/w : 2.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.98
Solubility : 0.346 mg/ml ; 0.00105 mol/l
Class : Soluble
Log S (Ali) : -3.62
Solubility : 0.0797 mg/ml ; 0.000242 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.01
Solubility : 0.00325 mg/ml ; 0.00000986 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.34

Safety of [ 21209-51-8 ]

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 [ 21209-51-8 ]

* 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 [ 21209-51-8 ]
  • Downstream synthetic route of [ 21209-51-8 ]

[ 21209-51-8 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 1145-80-8 ]
  • [ 100-39-0 ]
  • [ 21209-51-8 ]
Reference: [1] Tetrahedron Letters, 2003, vol. 44, # 28, p. 5251 - 5253
[2] Tetrahedron Asymmetry, 2007, vol. 18, # 18, p. 2121 - 2124
[3] Organic and Biomolecular Chemistry, 2018, vol. 16, # 8, p. 1343 - 1350
[4] Amino Acids, 2010, vol. 39, # 2, p. 367 - 373
[5] Tetrahedron Letters, 1968, p. 6323 - 6326
[6] Synthesis, 1979, p. 957 - 961
  • 2
  • [ 1738-80-3 ]
  • [ 501-53-1 ]
  • [ 21209-51-8 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1993, vol. 41, # 2, p. 252 - 261
  • 3
  • [ 1145-80-8 ]
  • [ 2978-10-1 ]
  • [ 21209-51-8 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1, 2000, # 17, p. 2907 - 2915
  • 4
  • [ 501-53-1 ]
  • [ 21209-51-8 ]
Reference: [1] Tetrahedron Letters, 2003, vol. 44, # 28, p. 5251 - 5253
[2] Journal of Biological Chemistry, 1955, vol. 212, p. 39,42
[3] Organic and Biomolecular Chemistry, 2018, vol. 16, # 8, p. 1343 - 1350
  • 5
  • [ 1145-80-8 ]
  • [ 21209-51-8 ]
Reference: [1] Journal of the American Chemical Society, 1959, vol. 81, p. 2166,2168
  • 6
  • [ 1145-80-8 ]
  • [ 100-44-7 ]
  • [ 21209-51-8 ]
Reference: [1] Journal of the Chemical Society. Perkin Transactions 1, 2001, # 1, p. 87 - 93
  • 7
  • [ 1145-80-8 ]
  • [ 104-15-4 ]
  • [ 100-51-6 ]
  • [ 21209-51-8 ]
Reference: [1] Journal of the Chemical Society, 1959, p. 941,945
[2] Acta Chemica Scandinavica (1947-1973), 1957, vol. 11, p. 1232,1235
  • 8
  • [ 2016-04-8 ]
  • [ 1145-80-8 ]
  • [ 21209-51-8 ]
Reference: [1] Collection of Czechoslovak Chemical Communications, 1974, vol. 39, p. 634 - 646
  • 9
  • [ 21209-51-8 ]
  • [ 59524-07-1 ]
Reference: [1] Journal of Organic Chemistry, 1980, vol. 45, # 15, p. 3131 - 3132
[2] Journal of Organic Chemistry, 1980, vol. 45, # 15, p. 3131 - 3132
  • 10
  • [ 21209-51-8 ]
  • [ 59524-07-1 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1, 2000, # 17, p. 2907 - 2915
[2] Tetrahedron Letters, 1992, vol. 33, # 52, p. 8145 - 8148
[3] The Journal of organic chemistry, 1976, vol. 41, # 22, p. 3634 - 3635
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