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[ CAS No. 205318-52-1 ] {[proInfo.proName]}

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Chemical Structure| 205318-52-1
Chemical Structure| 205318-52-1
Structure of 205318-52-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 205318-52-1 ]

CAS No. :205318-52-1 MDL No. :MFCD01317790
Formula : C12H18N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :NXQNEOIMZVWHQW-UHFFFAOYSA-N
M.W : 222.28 Pubchem ID :2756481
Synonyms :

Calculated chemistry of [ 205318-52-1 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.42
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 64.36
TPSA : 64.35 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.59
Log Po/w (XLOGP3) : 1.77
Log Po/w (WLOGP) : 2.15
Log Po/w (MLOGP) : 1.8
Log Po/w (SILICOS-IT) : 1.33
Consensus Log Po/w : 1.93

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.28
Solubility : 1.16 mg/ml ; 0.00524 mol/l
Class : Soluble
Log S (Ali) : -2.74
Solubility : 0.405 mg/ml ; 0.00182 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.4
Solubility : 0.0881 mg/ml ; 0.000396 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.05

Safety of [ 205318-52-1 ]

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 [ 205318-52-1 ]

* 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 [ 205318-52-1 ]
  • Downstream synthetic route of [ 205318-52-1 ]

[ 205318-52-1 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 1038549-44-8 ]
  • [ 205318-52-1 ]
Reference: [1] Patent: WO2008/86047, 2008, A1, . Location in patent: Page/Page column 83-84
  • 2
  • [ 24424-99-5 ]
  • [ 4403-70-7 ]
  • [ 205318-52-1 ]
Reference: [1] Synthesis, 2009, # 2, p. 283 - 289
  • 3
  • [ 111331-82-9 ]
  • [ 205318-52-1 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 16, p. 4879 - 4883
  • 4
  • [ 118684-31-4 ]
  • [ 205318-52-1 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 16, p. 4879 - 4883
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