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[ CAS No. 10199-68-5 ] {[proInfo.proName]}

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Chemical Structure| 10199-68-5
Chemical Structure| 10199-68-5
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Product Details of [ 10199-68-5 ]

CAS No. :10199-68-5 MDL No. :MFCD00462204
Formula : C9H8N2 Boiling Point : -
Linear Structure Formula :- InChI Key :GPGKNEKFDGOXPO-UHFFFAOYSA-N
M.W : 144.17 Pubchem ID :139106
Synonyms :

Calculated chemistry of [ 10199-68-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.02
TPSA : 28.68 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) : -5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.21
Log Po/w (XLOGP3) : 1.84
Log Po/w (WLOGP) : 2.08
Log Po/w (MLOGP) : 1.46
Log Po/w (SILICOS-IT) : 2.65
Consensus Log Po/w : 1.85

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.57
Solubility : 0.391 mg/ml ; 0.00271 mol/l
Class : Soluble
Log S (Ali) : -2.06
Solubility : 1.25 mg/ml ; 0.00865 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.73
Solubility : 0.027 mg/ml ; 0.000187 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.45

Safety of [ 10199-68-5 ]

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

Application In Synthesis of [ 10199-68-5 ]

* 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 [ 10199-68-5 ]
  • Downstream synthetic route of [ 10199-68-5 ]

[ 10199-68-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 10199-68-5 ]
  • [ 37718-11-9 ]
Reference: [1] Chemische Berichte, 1902, vol. 35, p. 34
[2] Chemische Berichte, 1894, vol. 27, p. 3249
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