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[ CAS No. 3641-10-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 3641-10-9
Chemical Structure| 3641-10-9
Chemical Structure| 3641-10-9
Structure of 3641-10-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3641-10-9 ]

CAS No. :3641-10-9 MDL No. :MFCD11505654
Formula : C3H2N4 Boiling Point : -
Linear Structure Formula :- InChI Key :GUQHFZFTGHNVDG-UHFFFAOYSA-N
M.W : 94.07 Pubchem ID :7023411
Synonyms :

Calculated chemistry of [ 3641-10-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 21.1
TPSA : 65.36 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) : -6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.04
Log Po/w (WLOGP) : -0.32
Log Po/w (MLOGP) : -1.53
Log Po/w (SILICOS-IT) : 0.74
Consensus Log Po/w : -0.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.98
Solubility : 9.92 mg/ml ; 0.105 mol/l
Class : Very soluble
Log S (Ali) : -0.97
Solubility : 10.2 mg/ml ; 0.108 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.86
Solubility : 13.0 mg/ml ; 0.138 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.92

Safety of [ 3641-10-9 ]

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 [ 3641-10-9 ]

* 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 [ 3641-10-9 ]
  • Downstream synthetic route of [ 3641-10-9 ]

[ 3641-10-9 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 54606-55-2 ]
  • [ 122-51-0 ]
  • [ 3641-10-9 ]
YieldReaction ConditionsOperation in experiment
60.2% With hydrogenchloride In 1,4-dioxane at 0 - 20℃; Inert atmosphere 3-CNT was prepared based on the procedure described in U.S. Pat. No. 3,927,216: In a 250 ml flask fitted with a mechanical stirrer, a temp probe, a cooling bath, and a positive nitrogen set up was placed with cyanoformimidic acid hydrazide 15.0 gm (0.178 mole) and triethyl orthoformate 80.2 gm (0.541 mole). The mixture was chilled to 0-5° C. A 4 gm solution of dioxane which was pre-saturated with HCl gas was added in one portion. The reaction mixture was stirred at 0-5° C. for 5 hours, warmed to ambient temperature, and stirred at ambient temperature until reaction completion (<0.5 area percent cyanoformimidic acid hydrazide by HPLC). After reaction completion, excess triethylorthoformate was concentrated under reduced pressure to give crude 3-CNT (12.3 gm, 76 area percent pure by HPLC) which was suspended in toluene 248 gm and 202 gm ethyl acetate. The mixture was heated to 75-80° C. and was filtered to remove insolubles. The filtrate was concentrated under reduced pressure to give a slurry. After filtration, the cake washed with toluene 1.x.10 ml and dried to give a light yellow solid, 10.1 gm (60.2percent yield, 98.7 area percent HPLC purity).
Reference: [1] Patent: US2009/292122, 2009, A1, . Location in patent: Page/Page column 11
  • 2
  • [ 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
  • 3
  • [ 6818-99-1 ]
  • [ 773837-37-9 ]
  • [ 3641-10-9 ]
YieldReaction ConditionsOperation in experiment
11% for 16 h; Inert atmosphere; Reflux The procedure described in G.B. 1,157,256 was followed: In a 100 ml flask equipped with a mechanical stirrer, a temp probe, a heating mantle, a reflux condenser, and a positive nitrogen set up was placed with 3-chloro-1,2,4-triazole 5.2 gm (50.24 mmoles), NaCN 2.6 gm (53.05 mmoles), and dimethylformamide 55 ml. The mixture was heated to reflux for 16 hours and quenched with 250 ml ice water. The solid was filtered, washed with water, and dried to give a black solid, 0.53 gm (11percent yield).
Reference: [1] Patent: US2009/292122, 2009, A1, . Location in patent: Page/Page column 11
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