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[ CAS No. 136678-93-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 136678-93-8
Chemical Structure| 136678-93-8
Chemical Structure| 136678-93-8
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Product Details of [ 136678-93-8 ]

CAS No. :136678-93-8 MDL No. :MFCD00833259
Formula : C6H9N3O Boiling Point : -
Linear Structure Formula :- InChI Key :RKOPPJWNONMZGZ-UHFFFAOYSA-N
M.W : 139.16 Pubchem ID :2736302
Synonyms :

Calculated chemistry of [ 136678-93-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 36.55
TPSA : 60.91 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.15
Log Po/w (XLOGP3) : -0.16
Log Po/w (WLOGP) : -0.17
Log Po/w (MLOGP) : -0.43
Log Po/w (SILICOS-IT) : -0.09
Consensus Log Po/w : 0.06

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.91
Solubility : 17.3 mg/ml ; 0.124 mol/l
Class : Very soluble
Log S (Ali) : -0.66
Solubility : 30.1 mg/ml ; 0.217 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.75
Solubility : 25.0 mg/ml ; 0.179 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.49

Safety of [ 136678-93-8 ]

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 [ 136678-93-8 ]

* 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 [ 136678-93-8 ]
  • Downstream synthetic route of [ 136678-93-8 ]

[ 136678-93-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 5744-40-1 ]
  • [ 136678-93-8 ]
YieldReaction ConditionsOperation in experiment
77% With ammonia In water at 20℃; for 16.5 h; Example 47: 1,3-Dimethyl~1//-pyrazole-5-carboxamide; 2,5-Dimethyl-2H-pyrazole-3-carboxylic acid ethyl ester (9.5 g, 56.5 mmol, 1.0 equiv) was taken up in ammonium hydroxide and stirred at ambient temperature for 16.5 h. The organic layer was extracted with 10percent isopropanol/chloroform, washed with saturated sodium chloride, dried over magnesium sulfate and concentrated in vacuo which provided a white solid (6.0 g, 77percent yield): 1H NMR (400 MHz, DMSO-d6) δ 7.78 (s, 1H), 7.38 (s, 1H), 6.59 (s, 1 H), 3.94 (s, 3H), 2.12 (s, 3H), LCMS (ESl+) for C6H9N3O m/z 140 (M + H)+.
Reference: [1] Patent: WO2006/43145, 2006, A1, . Location in patent: Page/Page column 91
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