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[ CAS No. 423768-52-9 ] {[proInfo.proName]}

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Chemical Structure| 423768-52-9
Chemical Structure| 423768-52-9
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Product Details of [ 423768-52-9 ]

CAS No. :423768-52-9 MDL No. :MFCD03422531
Formula : C6H11N3 Boiling Point : -
Linear Structure Formula :- InChI Key :JGYXJOBBROGMLL-UHFFFAOYSA-N
M.W : 125.17 Pubchem ID :2776367
Synonyms :

Calculated chemistry of [ 423768-52-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.5
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 36.13
TPSA : 43.84 ?2

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) : -7.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.48
Log Po/w (XLOGP3) : -0.47
Log Po/w (WLOGP) : 0.04
Log Po/w (MLOGP) : -0.16
Log Po/w (SILICOS-IT) : 0.35
Consensus Log Po/w : 0.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.67
Solubility : 27.1 mg/ml ; 0.216 mol/l
Class : Very soluble
Log S (Ali) : 0.02
Solubility : 130.0 mg/ml ; 1.04 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.19
Solubility : 8.14 mg/ml ; 0.065 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.63

Safety of [ 423768-52-9 ]

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 [ 423768-52-9 ]

* 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.

  • Downstream synthetic route of [ 423768-52-9 ]

[ 423768-52-9 ] Synthesis Path-Downstream   1~17

  • 1
  • [ 423768-52-9 ]
  • [ 872423-48-8 ]
  • C29H31N4O2P [ No CAS ]
  • 2
  • [ 423768-52-9 ]
  • [ 872423-49-9 ]
  • (1R,2R)-2-((R)-diphenylphosphinylamino)phenyl(methyl)cyclopropane carboxylic acid (1,5-dimethyl-1H-pyrazol-3-ylmethyl)amide [ No CAS ]
  • 3
  • [ 423768-52-9 ]
  • [ 4774-14-5 ]
  • 2-[(1,5-dimethyl-1H-pyrazol-3-yl)methylamino]-6-chloropyrazine [ No CAS ]
  • 4
  • [ 423768-52-9 ]
  • [ 1027039-32-2 ]
  • [ 950598-91-1 ]
  • 5
  • [ 423768-52-9 ]
  • 2-[(1,5-dimethyl-1H-pyrazol-3-yl)methylamino]-6-(3-acetamidophenyl)pyrazine [ No CAS ]
  • 6
  • [ 423768-52-9 ]
  • [ 75-44-5 ]
  • [ 1034257-10-7 ]
  • [ 1034257-58-3 ]
  • 7
  • [ 423768-52-9 ]
  • [ 1203605-21-3 ]
  • [ 1203604-47-0 ]
YieldReaction ConditionsOperation in experiment
59% With potassium carbonate; In acetonitrile; at 85℃;Inert atmosphere; Under argon, a solution of 3-chloro-5-(2,6-dimethoxyphenyl)-1,2,4-triazine (6.85 mg, 0.027 mmol, prepared as in example 41), <strong>[423768-52-9](1,5-dimethyl-1H-pyrazol-3-yl)methylamine</strong> (8 mg, 0.064 mmol) and potassium carbonate (3.8 mg, 0.028 mmol) in anhydrous acetonitrile (0.7 mL) was stirred at 85C overnight. The solution was evaporated. The residue was purified by preparative TLC (silica gel, dichloromethane/methanol 95/5) to afford 5-(2,6-dimethoxyphenyl)-N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-1,2,4-triazin-3-amine (5.5 mg, 59%) as an off-white solid. ESI-MS m/z 341 (M+H)+. 1H NMR (CDCl3), delta (ppm): 8.45 (s, 1H), 7.40 (t, J = 8.4 Hz, 1H), 6.64 (d, J = 8.4 Hz, 2H), 6.06 (s, 1H), 4.70 (d, J = 5.2 Hz, 2H), 3.77 (s, 6H), 3.73 (s, 3H), 2.23 (s, 3H).
  • 8
  • [ 5744-59-2 ]
  • [ 423768-52-9 ]
  • 9
  • [ 54384-74-6 ]
  • [ 423768-52-9 ]
YieldReaction ConditionsOperation in experiment
31% With lithium aluminium tetrahydride; In tetrahydrofuran; at 0℃;Reflux; To the above product (5 g, 35.97 mmol) in THF (70 mL) was added LiAlH4 (4.1 g, 107.89 mmol) in several batches at 00C. The resulting solution was refluxed for 1 hr. The solids were filtered out and the filtrate was concentrated, resulted in 3 g (67%) of 1,5- dimethyl-lH-pyrazol-3-yl)methanamine as yellow oil.
  • 10
  • [ 423768-52-9 ]
  • [ 1196886-61-9 ]
  • 11
  • [ 423768-52-9 ]
  • [ 1196882-72-0 ]
  • 12
  • [ 423768-52-9 ]
  • [ 1196886-63-1 ]
  • 13
  • [ 423768-52-9 ]
  • [ 1196882-74-2 ]
  • 14
  • [ 423768-52-9 ]
  • [ 848694-76-8 ]
  • [ 1196886-59-5 ]
YieldReaction ConditionsOperation in experiment
31% With triethylamine; In ethanol; for 3h;Reflux; To a solution of ethyl 2-(2-amino-4,6-dichloropyrimidin-5-yl)acetate (200 mg, 0.80 mmol) in EtOH (30 mL) was added (l,5-dimethyl-lH-pyrazol-3-yl)methanamine (300 mg, 2.40 mmol) and Et3N (400 mg, 3.96 mmol). The resulting solution was refluxed for 3 hours. The reaction mixture was concentrated under vacuum. The residue was purified on a silica gel column with DCMrMeOH (50:1), resulted in 0.25 g (31%) of ethyl 2-(2-amino-4-chloro- 6-((l,5-dimethyl-lH-pyrazol-3-yl) methylamino)pyrimidin-5-yl)acetate as a yellow solid
  • 15
  • [ 423768-52-9 ]
  • [ 1393598-51-0 ]
  • [ 1393598-41-8 ]
  • 16
  • [ 423768-52-9 ]
  • [ 10035-16-2 ]
  • [ 1185322-46-6 ]
YieldReaction ConditionsOperation in experiment
63% To a solution of benzofuran-5-carbaldehyde (526 mg, 3.6 mmol, 1.2 equiv) in MeOH (15 mL) were added NaOAc (246 mg, 3.0 mmol, 1.0 equiv), HOAc (172 muL, 3.0 mmol, 1.0 equiv) and (l,5-dimethyl-l-pyrazole-3-yl)methylamine (376 mg, 3.0 mmol, 1.0 equiv., available from Maybridge). The mixture was stirred at room temperature for 5 min, and then treated with NaBH4 (273 mg, 7.2 mmol, 2.4 equiv) at 0 0C. The resulting mixture <n="52"/>was allowed to return to room temperature and stirred for 1 h, after which time the reaction was quenched with IN NaOH. The mixture was concentrated in vacuo to remove most of the MeOH, and the water layer was extracted with ethyl acetate three times. The combined organic phase was dried over Na2SO4, filtered and concentrated in vacuo. The residue was purified on silica gel with ethyl acetate/dichloromethane/methanol 5/5/1 as eluant to afford l-(Benzofuran-5-yl)-N-((l,5-dimethyl-lH-pyrazol-3-yl)methyl)methanamine (478 mg, 63%). MS 256 (MH)+. Purity 95% (HPLC)
  • 17
  • [ 423768-52-9 ]
  • [ 1007876-34-7 ]
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