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[ CAS No. 3641-08-5 ] {[proInfo.proName]}

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Chemical Structure| 3641-08-5
Chemical Structure| 3641-08-5
Structure of 3641-08-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3641-08-5 ]

CAS No. :3641-08-5 MDL No. :MFCD03990481
Formula : C3H4N4O Boiling Point : -
Linear Structure Formula :- InChI Key :ZEWJFUNFEABPGL-UHFFFAOYSA-N
M.W : 112.09 Pubchem ID :65125
Synonyms :

Calculated chemistry of [ 3641-08-5 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 24.48
TPSA : 84.66 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) : -7.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.05
Log Po/w (XLOGP3) : -0.8
Log Po/w (WLOGP) : -1.1
Log Po/w (MLOGP) : -2.09
Log Po/w (SILICOS-IT) : -0.04
Consensus Log Po/w : -0.8

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.43
Solubility : 41.9 mg/ml ; 0.374 mol/l
Class : Very soluble
Log S (Ali) : -0.5
Solubility : 35.5 mg/ml ; 0.317 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.39
Solubility : 45.3 mg/ml ; 0.405 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.57

Safety of [ 3641-08-5 ]

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 [ 3641-08-5 ]

* 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 [ 3641-08-5 ]
  • Downstream synthetic route of [ 3641-08-5 ]

[ 3641-08-5 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 3641-08-5 ]
  • [ 3641-10-9 ]
YieldReaction ConditionsOperation in experiment
91.9% With trifluoroacetic anhydride In 1,4-dioxane; pyridine at -1.3 - 25℃; for 72 h; Inert atmosphere In a 500 ml jacketed flask equipped with a mechanical stirrer, a temp probe, a circulation bath and a positive nitrogen atmosphere set up was placed with 1,2,4-triazole-3-carboxamide 25.3 gm (0.112 mole), 1,4-dioxane 225 gm, and pyridine 72.8 gm (0.92 mole). The mixture was chilled to -6.8° C. Trifluoroacetic anhydride 107.1 gm (0.51 mole) was added dropwise at -1.3 to -6.8° C. in 10 min. Then the mixture was warmed to ambient temperature and stirred for 30 min. Without work up, a sample was taken for HPLC analysis. The chromatogram showed that the product contained 93percent 3-CNT and 0.2percent 3-CAT.
Reference: [1] Patent: US2009/292122, 2009, A1, . Location in patent: Page/Page column 12
[2] Bioorganic and Medicinal Chemistry Letters, 2018, vol. 28, # 1, p. 11 - 14
[3] Russian Journal of Bioorganic Chemistry, 2013, vol. 39, # 1, p. 53 - 71[4] Bioorganicheskaya Khimiya, 2013, vol. 39, # 1, p. 61 - 80,20
  • 2
  • [ 515-96-8 ]
  • [ 16694-46-5 ]
  • [ 3641-08-5 ]
YieldReaction ConditionsOperation in experiment
78.2%
Stage #1: at 20℃; for 0.166667 h;
Stage #2: at 130℃; for 10 h;
Add to a 250 mL three-necked flask Methylenimine ethyl ester hydrochloride (34.5 g, 0.315 mol) and 100 mL of formamide, Sodium ethoxide (21.4 g, 0.315 mol) was added with stirring at room temperature and stirred for 10 min. The oxalylhydrazide (10.8 g, 0.105 mol) was added, and the reaction was carried out by heating to 130 ° C for 10 hours, and the reaction pressure was 10 MPa. The liquid catalyzed detection of the oxalyl hydrazide was completed completely, and the reaction was stopped. At room temperature, the precipitated solid was suction filtered, washed with water, dried. A white solid 9.2 g was obtained in a yield of 78.2percent.
Reference: [1] Patent: CN108794413, 2018, A, . Location in patent: Page/Page column 4-6
  • 3
  • [ 4928-88-5 ]
  • [ 3641-08-5 ]
Reference: [1] Organic Letters, 2007, vol. 9, # 21, p. 4179 - 4182
[2] Bioorganic and Medicinal Chemistry Letters, 1996, vol. 6, # 22, p. 2787 - 2790
[3] Russian Journal of Bioorganic Chemistry, 2013, vol. 39, # 1, p. 53 - 71[4] Bioorganicheskaya Khimiya, 2013, vol. 39, # 1, p. 61 - 80,20
  • 4
  • [ 36791-04-5 ]
  • [ 3641-08-5 ]
Reference: [1] Antimicrobial Agents and Chemotherapy, 2004, vol. 48, # 10, p. 4006 - 4008
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