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[ CAS No. 74205-82-6 ] {[proInfo.proName]}

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Chemical Structure| 74205-82-6
Chemical Structure| 74205-82-6
Structure of 74205-82-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 74205-82-6 ]

CAS No. :74205-82-6 MDL No. :MFCD00227137
Formula : C3H5N3O Boiling Point : -
Linear Structure Formula :- InChI Key :WCRAKJMHCWUABB-UHFFFAOYSA-N
M.W : 99.09 Pubchem ID :1547783
Synonyms :

Calculated chemistry of [ 74205-82-6 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 22.45
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) : -7.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.37
Log Po/w (XLOGP3) : -0.65
Log Po/w (WLOGP) : -0.92
Log Po/w (MLOGP) : -1.03
Log Po/w (SILICOS-IT) : -0.43
Consensus Log Po/w : -0.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.51
Solubility : 30.8 mg/ml ; 0.311 mol/l
Class : Very soluble
Log S (Ali) : 0.05
Solubility : 112.0 mg/ml ; 1.13 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.21
Solubility : 162.0 mg/ml ; 1.64 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.65

Safety of [ 74205-82-6 ]

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

Application In Synthesis of [ 74205-82-6 ]

* 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 [ 74205-82-6 ]
  • Downstream synthetic route of [ 74205-82-6 ]

[ 74205-82-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 288-88-0 ]
  • [ 50-00-0 ]
  • [ 74205-82-6 ]
YieldReaction ConditionsOperation in experiment
89% at 140℃; for 0.5 h; Step 1.
Preparation of (1H-1,2,4-triazol-1-yl)methanol
A mixture of 1H-1,2,4-triazole (7.04 g, 102 mmol), paraformaldehyde (3.06 g, 102 mmol) and catalytic amount of triethylamine was heated to molten condition and stirred at the same temperature (140° C.) for 0.5 hour.
Reaction mixture was then cooled to 30° C. to obtain the product (9.0 g, 89percent) as white solid.
79% at 20℃; for 13 h; Reflux The compound was synthesized with some modifications compared to Ref. [14]: (1,2,4)-triazole [98 percent(Aldrich), 1,73 g, 25 mmol] in 20 ml of ethanol (absolute ethanol, ≥99.8 percent, Sigma-Aldrich) and 3.5 ml of formaldehyde solution (≥36,5 percent, Sigma-Aldrich) were stirred, refluxed for 1 h, and mixing was continued at room temperature for 12 h. After the elimination of the solvent under reduced pressure, the obtained residue was treated with cold water. A white solid appeared, which was collected by filtration, washed with diethyl ether (99 percent, Sigma-Aldrich) and dried under vacuum to yield the pure product (79 percent).
Reference: [1] Heterocyclic Communications, 2001, vol. 7, # 6, p. 577 - 582
[2] Phosphorus and Sulfur and the Related Elements, 1987, vol. 33, p. 41 - 52
[3] Tetrahedron, 2010, vol. 66, # 47, p. 9145 - 9150
[4] Chemistry of Heterocyclic Compounds (New York, NY, United States), 1980, vol. 16, # 2, p. 189 - 194[5] Khimiya Geterotsiklicheskikh Soedinenii, 1980, vol. 16, # 2, p. 251 - 256
[6] Patent: US2016/83380, 2016, A1, . Location in patent: Paragraph 0240; 0241
[7] Structural Chemistry, 2016, vol. 27, # 2, p. 697 - 704
  • 2
  • [ 142-04-1 ]
  • [ 74205-82-6 ]
  • [ 101-77-9 ]
  • [ 119192-10-8 ]
Reference: [1] Heterocycles, 1994, vol. 38, # 8, p. 1813 - 1822
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