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[ CAS No. 57078-99-6 ] {[proInfo.proName]}

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Chemical Structure| 57078-99-6
Chemical Structure| 57078-99-6
Structure of 57078-99-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 57078-99-6 ]

CAS No. :57078-99-6 MDL No. :MFCD04115790
Formula : C9H11NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :ACVAAFHNDGTZLL-UHFFFAOYSA-N
M.W : 197.19 Pubchem ID :23273872
Synonyms :

Calculated chemistry of [ 57078-99-6 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.44
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.77
TPSA : 74.68 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.27
Log Po/w (XLOGP3) : 0.6
Log Po/w (WLOGP) : -0.21
Log Po/w (MLOGP) : -0.16
Log Po/w (SILICOS-IT) : 0.36
Consensus Log Po/w : 0.37

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.11
Solubility : 15.3 mg/ml ; 0.0775 mol/l
Class : Very soluble
Log S (Ali) : -1.74
Solubility : 3.57 mg/ml ; 0.0181 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.63
Solubility : 46.0 mg/ml ; 0.233 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.06

Safety of [ 57078-99-6 ]

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 [ 57078-99-6 ]

* 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 [ 57078-99-6 ]
  • Downstream synthetic route of [ 57078-99-6 ]

[ 57078-99-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 108-31-6 ]
  • [ 660-88-8 ]
  • [ 57078-99-6 ]
Reference: [1] Synthesis, 2008, # 8, p. 1316 - 1318
[2] Bioorganic and Medicinal Chemistry Letters, 2008, vol. 18, # 22, p. 5926 - 5931
[3] Tetrahedron, 2012, vol. 68, # 16, p. 3336 - 3341
  • 2
  • [ 91420-49-4 ]
  • [ 57078-99-6 ]
Reference: [1] Patent: US2017/157262, 2017, A1,
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