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Product Details of [ 21905-86-2 ]

CAS No. :21905-86-2 MDL No. :MFCD00006813
Formula : C9H6N2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :ZKOMQFDQFTVPBZ-UHFFFAOYSA-N
M.W : 174.16 Pubchem ID :89099
Synonyms :

Calculated chemistry of [ 21905-86-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.5
TPSA : 63.08 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) : -6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.17
Log Po/w (XLOGP3) : 1.25
Log Po/w (WLOGP) : 1.33
Log Po/w (MLOGP) : 1.0
Log Po/w (SILICOS-IT) : 1.3
Consensus Log Po/w : 1.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.21
Solubility : 1.07 mg/ml ; 0.00616 mol/l
Class : Soluble
Log S (Ali) : -2.17
Solubility : 1.17 mg/ml ; 0.00671 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.7
Solubility : 0.349 mg/ml ; 0.002 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.42

Safety of [ 21905-86-2 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 21905-86-2 ]

* 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 [ 21905-86-2 ]
  • Downstream synthetic route of [ 21905-86-2 ]

[ 21905-86-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 21905-86-2 ]
  • [ 253-66-7 ]
Reference: [1] Journal of the American Chemical Society, 1946, vol. 68, p. 1310,1311
[2] Journal of the Chemical Society, 1951, p. 1971,1974
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