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[ CAS No. 135242-93-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 135242-93-2
Chemical Structure| 135242-93-2
Chemical Structure| 135242-93-2
Structure of 135242-93-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 135242-93-2 ]

CAS No. :135242-93-2 MDL No. :MFCD16710296
Formula : C4H7N3O Boiling Point : -
Linear Structure Formula :- InChI Key :WEDYTSQNYJKOPC-UHFFFAOYSA-N
M.W : 113.12 Pubchem ID :10351670
Synonyms :

Calculated chemistry of [ 135242-93-2 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.5
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 27.41
TPSA : 50.94 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) : -7.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.78
Log Po/w (XLOGP3) : -0.85
Log Po/w (WLOGP) : -0.84
Log Po/w (MLOGP) : -0.98
Log Po/w (SILICOS-IT) : -0.19
Consensus Log Po/w : -0.42

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.4
Solubility : 44.8 mg/ml ; 0.396 mol/l
Class : Very soluble
Log S (Ali) : 0.26
Solubility : 206.0 mg/ml ; 1.82 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.2
Solubility : 72.0 mg/ml ; 0.637 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.78

Safety of [ 135242-93-2 ]

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 [ 135242-93-2 ]

* 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 [ 135242-93-2 ]
  • Downstream synthetic route of [ 135242-93-2 ]

[ 135242-93-2 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 60-34-4 ]
  • [ 135242-93-2 ]
YieldReaction ConditionsOperation in experiment
85% With toluene-4-sulfonic acid In chloroform at 20℃; for 4 h; In the third step, 153.1 g (0.443 mol, 1.0 eq) of N-formyl-2-trityloxyacetamide was added to a 1L three-necked flask with a mechanical stirrer and a thermometer.30.6 g (0.664 mol, 1.5 eq) of methyl hydrazine and 800 mL of chloroform, stirring was started, 1.5 g (8.9 mmol, 0.02 eq) of p-toluenesulfonic acid was added, and the mixture was stirred at room temperature for 4 h. The remaining material in the HPLC control was less than 1percent.225mL2mol/L hydrochloric acid, stirring at room temperature for 2 hours, saturated sodium carbonate solution to adjust the pH value of 6-7, layering, the aqueous layer extracted with chloroform(100mL×2), the organic layer was combined with the solvent under reduced pressure to obtain a crude product, and the crude product was recrystallized from ethanol/water (1:2), suction-filtered and dried.Colorless needle crystals (1-methyl-1H-[1,2,4]triazol-3-yl)-methanol 43.0 g, yield 85percent, purity 97.0percent (HPLC),Mp 73-75°C.
Reference: [1] Patent: CN107879992, 2018, A, . Location in patent: Paragraph 0021; 0025; 0029; 0033
  • 2
  • [ 135206-74-5 ]
  • [ 135242-93-2 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1994, vol. 42, # 1, p. 85 - 94
  • 3
  • [ 57031-66-0 ]
  • [ 135242-93-2 ]
Reference: [1] Chemistry and Biodiversity, 2017, vol. 14, # 12,
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