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[ CAS No. 5744-70-7 ] {[proInfo.proName]}

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Chemical Structure| 5744-70-7
Chemical Structure| 5744-70-7
Structure of 5744-70-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 5744-70-7 ]

CAS No. :5744-70-7 MDL No. :MFCD08448181
Formula : C5H7BrN2 Boiling Point : -
Linear Structure Formula :- InChI Key :MGDIZQXZNAILTO-UHFFFAOYSA-N
M.W : 175.03 Pubchem ID :21724031
Synonyms :

Calculated chemistry of [ 5744-70-7 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.4
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.16
TPSA : 17.82 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.76
Log Po/w (XLOGP3) : 1.66
Log Po/w (WLOGP) : 1.49
Log Po/w (MLOGP) : 1.17
Log Po/w (SILICOS-IT) : 1.48
Consensus Log Po/w : 1.51

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.43
Solubility : 0.645 mg/ml ; 0.00369 mol/l
Class : Soluble
Log S (Ali) : -1.65
Solubility : 3.94 mg/ml ; 0.0225 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.03
Solubility : 1.62 mg/ml ; 0.00927 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.7

Safety of [ 5744-70-7 ]

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 [ 5744-70-7 ]

* 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 [ 5744-70-7 ]

[ 5744-70-7 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 1040275-42-0 ]
  • [ 5744-70-7 ]
  • C26H35N3O3 [ No CAS ]
  • 2
  • [ 138091-52-8 ]
  • [ 5744-70-7 ]
  • tert-butyl 3-(2,5-dimethylpyrazol-3-yl)-4-oxo-1-phenyl-1,3,8-triazaspiro [4.5]decane-8-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With copper(l) iodide; potassium carbonate; N,N`-dimethylethylenediamine; In 1,4-dioxane; at 120.0℃; for 17.0h;Inert atmosphere; The title compound was obtained in analogy to example 48, intermediate a, from 5-bromo-1,3- dimethyl- 1 H-pyrazole (CAS RN 5744-70-7) and tert-butyl 4-oxo- 1 -phenyl- 1,3,8-triazaspiro[4.5]decane-8-carboxylate (example 35, intermediate c) and stirring at 120C over 17 hours. Colorless gum. MS (ESI): mlz = 426.25 [M+H]; To a suspension of tert-butyl 4-oxo- 1 -phenyl- 1,3, 8-triazaspiro [4.51 decane- 8-carboxylate (100 mg, 302 imol, example 35, intermediate c) and 1-ethyl-3-iodo-1H-pyrazole (67 mg, 302 imol, CAS RN 120278 1-34-7) in dioxane (2 mL) were added K2C03 (125 mg, 905 imol), DMEDA(6.11 iL, 48.3 imol, CAS RN 110-70-3) and Cul (4.6 mg, 24.1 imol) and the mixture was purged with argon. The suspension was heated to 100C and stuffed at this temperature over 14 hours. The reaction mixture was filtered over a microfilter, the filtrate was washed with a small volume of EtOAc and MeOH, treated with silica gel and evaporated. The compound was purified by silica gel chromatography on a 4 g column using an MPLC (ISCO) system elutingwith a gradient of n-heptane : EtOAc (100: 0 to 50: 50) to give the title compound as a colorless solid (0.107 g; 83.3%).
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