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[ CAS No. 36728-89-9 ] {[proInfo.proName]}

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Chemical Structure| 36728-89-9
Chemical Structure| 36728-89-9
Structure of 36728-89-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 36728-89-9 ]

CAS No. :36728-89-9 MDL No. :MFCD13178597
Formula : C9H8N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :SDNGVFXIFVLBAJ-UHFFFAOYSA-N
M.W : 176.17 Pubchem ID :600519
Synonyms :

Calculated chemistry of [ 36728-89-9 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.02
TPSA : 50.75 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.77
Log Po/w (XLOGP3) : 2.09
Log Po/w (WLOGP) : 2.09
Log Po/w (MLOGP) : 1.51
Log Po/w (SILICOS-IT) : -0.28
Consensus Log Po/w : 1.44

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.7
Solubility : 0.355 mg/ml ; 0.00202 mol/l
Class : Soluble
Log S (Ali) : -2.79
Solubility : 0.289 mg/ml ; 0.00164 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.22
Solubility : 1.05 mg/ml ; 0.00598 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.92

Safety of [ 36728-89-9 ]

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 [ 36728-89-9 ]

* 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 [ 36728-89-9 ]
  • Downstream synthetic route of [ 36728-89-9 ]

[ 36728-89-9 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 603-76-9 ]
  • [ 36728-89-9 ]
Reference: [1] Heterocycles, 2006, vol. 70, p. 51 - 56
[2] Organic Letters, 2017, vol. 19, # 9, p. 2266 - 2269
  • 2
  • [ 603-76-9 ]
  • [ 36728-89-9 ]
  • [ 99459-48-0 ]
Reference: [1] Synthesis, 1999, # 7, p. 1117 - 1122
[2] Synthesis, 1999, # 7, p. 1117 - 1122
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