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[ CAS No. 159873-64-0 ] {[proInfo.proName]}

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Chemical Structure| 159873-64-0
Chemical Structure| 159873-64-0
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Product Details of [ 159873-64-0 ]

CAS No. :159873-64-0 MDL No. :MFCD08274663
Formula : C9H9NO5 Boiling Point : -
Linear Structure Formula :- InChI Key :UHJMDARCOIYCHL-UHFFFAOYSA-N
M.W : 211.17 Pubchem ID :10932738
Synonyms :

Calculated chemistry of [ 159873-64-0 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.26
TPSA : 84.51 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) : -6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.66
Log Po/w (XLOGP3) : 1.08
Log Po/w (WLOGP) : 1.05
Log Po/w (MLOGP) : -0.1
Log Po/w (SILICOS-IT) : -0.3
Consensus Log Po/w : 0.68

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.99
Solubility : 2.14 mg/ml ; 0.0101 mol/l
Class : Very soluble
Log S (Ali) : -2.45
Solubility : 0.755 mg/ml ; 0.00358 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.4
Solubility : 8.43 mg/ml ; 0.0399 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.99

Safety of [ 159873-64-0 ]

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 [ 159873-64-0 ]

* 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 [ 159873-64-0 ]
  • Downstream synthetic route of [ 159873-64-0 ]

[ 159873-64-0 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 56136-84-6 ]
  • [ 159873-64-0 ]
Reference: [1] Journal of the American Chemical Society, 1997, vol. 119, # 22, p. 5081 - 5090
[2] Helvetica Chimica Acta, 2001, vol. 84, # 12, p. 3735 - 3741
[3] Organic Letters, 2007, vol. 9, # 14, p. 2649 - 2651
  • 2
  • [ 712-97-0 ]
  • [ 159873-64-0 ]
Reference: [1] Organic and Biomolecular Chemistry, 2017, vol. 15, # 24, p. 5117 - 5120
  • 3
  • [ 3162-29-6 ]
  • [ 159873-64-0 ]
Reference: [1] Helvetica Chimica Acta, 2001, vol. 84, # 12, p. 3735 - 3741
[2] Journal of the American Chemical Society, 1997, vol. 119, # 22, p. 5081 - 5090
  • 4
  • [ 75-24-1 ]
  • [ 712-97-0 ]
  • [ 159873-64-0 ]
Reference: [1] Nucleosides, Nucleotides and Nucleic Acids, 2003, vol. 22, # 5-8, p. 1403 - 1406
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