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[ CAS No. 734529-57-8 ] {[proInfo.proName]}

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Chemical Structure| 734529-57-8
Chemical Structure| 734529-57-8
Structure of 734529-57-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 734529-57-8 ]

CAS No. :734529-57-8 MDL No. :MFCD04113693
Formula : C9H10N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :SJBFILRQMRECCK-QMMMGPOBSA-N
M.W : 210.19 Pubchem ID :706689
Synonyms :

Calculated chemistry of [ 734529-57-8 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 54.32
TPSA : 109.14 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) : -9.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.72
Log Po/w (XLOGP3) : -2.14
Log Po/w (WLOGP) : 0.74
Log Po/w (MLOGP) : 0.08
Log Po/w (SILICOS-IT) : -1.24
Consensus Log Po/w : -0.37

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 0.17
Solubility : 313.0 mg/ml ; 1.49 mol/l
Class : Highly soluble
Log S (Ali) : 0.38
Solubility : 501.0 mg/ml ; 2.39 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.25
Solubility : 11.7 mg/ml ; 0.0558 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.21

Safety of [ 734529-57-8 ]

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 [ 734529-57-8 ]

* 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 [ 734529-57-8 ]
  • Downstream synthetic route of [ 734529-57-8 ]

[ 734529-57-8 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 555-68-0 ]
  • [ 734529-57-8 ]
  • [ 19883-74-0 ]
Reference: [1] Journal of the American Chemical Society, 2015, vol. 137, # 40, p. 12977 - 12983
  • 2
  • [ 555-68-0 ]
  • [ 734529-57-8 ]
  • [ 19883-74-0 ]
Reference: [1] Journal of the American Chemical Society, 2015, vol. 137, # 40, p. 12977 - 12983
  • 3
  • [ 22888-56-8 ]
  • [ 734529-57-8 ]
Reference: [1] RSC Advances, 2016, vol. 6, # 61, p. 56412 - 56420
  • 4
  • [ 99-61-6 ]
  • [ 734529-57-8 ]
Reference: [1] Patent: CN108976141, 2018, A,
  • 5
  • [ 555-68-0 ]
  • [ 734529-57-8 ]
  • [ 19883-74-0 ]
Reference: [1] Journal of the American Chemical Society, 2015, vol. 137, # 40, p. 12977 - 12983
  • 6
  • [ 555-68-0 ]
  • [ 734529-57-8 ]
  • [ 19883-74-0 ]
Reference: [1] Journal of the American Chemical Society, 2015, vol. 137, # 40, p. 12977 - 12983
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