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[ CAS No. 167884-17-5 ] {[proInfo.proName]}

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Chemical Structure| 167884-17-5
Chemical Structure| 167884-17-5
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Product Details of [ 167884-17-5 ]

CAS No. :167884-17-5 MDL No. :MFCD13183181
Formula : C8H8N2O Boiling Point : -
Linear Structure Formula :- InChI Key :HTTSIZUFZZFCTK-UHFFFAOYSA-N
M.W : 148.16 Pubchem ID :11126423
Synonyms :

Calculated chemistry of [ 167884-17-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.32
TPSA : 37.53 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) : -6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.55
Log Po/w (XLOGP3) : 0.91
Log Po/w (WLOGP) : 0.67
Log Po/w (MLOGP) : 0.17
Log Po/w (SILICOS-IT) : 0.78
Consensus Log Po/w : 0.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.87
Solubility : 1.99 mg/ml ; 0.0134 mol/l
Class : Very soluble
Log S (Ali) : -1.28
Solubility : 7.71 mg/ml ; 0.052 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.9
Solubility : 1.89 mg/ml ; 0.0127 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.72

Safety of [ 167884-17-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H320-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 167884-17-5 ]

* 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 [ 167884-17-5 ]
  • Downstream synthetic route of [ 167884-17-5 ]

[ 167884-17-5 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 177485-39-1 ]
  • [ 167884-17-5 ]
Reference: [1] Journal of Organic Chemistry, 2001, vol. 66, # 20, p. 6576 - 6584
[2] Patent: EP2017275, 2009, A1, . Location in patent: Page/Page column 153; 154-155
  • 2
  • [ 107-20-0 ]
  • [ 79651-64-2 ]
  • [ 167884-17-5 ]
Reference: [1] Chemistry - A European Journal, 2018, vol. 24, # 2, p. 356 - 359
  • 3
  • [ 69142-64-9 ]
  • [ 167884-17-5 ]
Reference: [1] Journal of Organic Chemistry, 2001, vol. 66, # 20, p. 6576 - 6584
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