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[ CAS No. 118430-73-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 118430-73-2
Chemical Structure| 118430-73-2
Structure of 118430-73-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 118430-73-2 ]

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Product Details of [ 118430-73-2 ]

CAS No. :118430-73-2 MDL No. :MFCD00068002
Formula : C8H15N3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :XSCDSAMVQLKDNI-UHFFFAOYSA-N
M.W : 153.22 Pubchem ID :2735287
Synonyms :

Calculated chemistry of [ 118430-73-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.62
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.16
TPSA : 43.84 ?2

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) : -6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.71
Log Po/w (XLOGP3) : 1.59
Log Po/w (WLOGP) : 1.31
Log Po/w (MLOGP) : 1.2
Log Po/w (SILICOS-IT) : 0.67
Consensus Log Po/w : 1.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.06
Solubility : 1.33 mg/ml ; 0.00867 mol/l
Class : Soluble
Log S (Ali) : -2.12
Solubility : 1.16 mg/ml ; 0.00755 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.63
Solubility : 3.58 mg/ml ; 0.0233 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.96

Safety of [ 118430-73-2 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 118430-73-2 ]

* 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 [ 118430-73-2 ]

[ 118430-73-2 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 102877-78-1 ]
  • [ 118430-73-2 ]
  • [ 530-62-1 ]
  • N-[3-(tert-butyl)-1-methylpyrazol-5-yl][(4-(4-pyridyloxy)phenyl)amino]carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
51% C3a. Reaction of a Heterocyclic Amine with N,N'-Carbonyldiimidazole Followed by Reaction with a Substituted Aniline; N-(3-tert-Butyl-1-methyl-5-pyrazolyl)-N'-(4-(4-pyridinyloxy)phenyl)urea; To a solution of 5-amino-3-tert-butyl-1-methylpyrazole (189 g, 1.24 mol) in anh. CH2Cl2 (2.3 L) was added N,N'-carbonyldiimidazole (214 g, 1.32 mol) in one portion. The mixture was allowed to stir at ambient temperature for 5 h before adding <strong>[102877-78-1]4-(4-pyridinyloxy)aniline</strong>. The reaction mixture was heated to 36 C. for 16 h. The resulting mixture was cooled to room temp, diluted with EtOAc (2 L) and washed with H2O (8 L) and a saturated NaCl solution (4 L). The organic layer was dried (Na2SO4) and concentrated in vacuo. The residue was purified by crystallization (44.4% EtOAc/44.4% Et2O/11.2% hexane, 2.5 L) to afford the desired urea as a white solid (230 g, 51%): mp 149-152 C.; 1H-NMR (DMSO-d6) delta 1.18 (s, 9H), 3.57 (s, 3H), 6.02 (s, 1H), 6.85 (d, J=6.0 Hz, 2H), 7.08 (d, J=9.0 Hz, 2H), 7.52 (d, J=9.0 Hz, 2H), 8.40 (d, J=6.0 Hz, 2H), 8.46 (s, 1H), 8.97 (s, 1H); FAB-LSIMS m/z 366 ((M+H)+).
51% To a solution of 5-amino-3-tert-butyl-1-methylpyrazole (189 g, 1.24 mol) in anh. CH2Cl2 (2.3 L) was added N,N'-carbonyldiimidazole (214 g, 1.32 mol) in one portion. The mixture was allowed to stir at ambient temperature for 5 h before adding <strong>[102877-78-1]4-(4-pyridinyloxy)aniline</strong>. The reaction mixture was heated to 36 C for 16 h. The resulting mixture was cooled to room temp, diluted with EtOAc (2 L) and washed with H2O (8 L) and a saturated NaCl solution (4 L). The organic layer was dried (Na2SO4) and concentrated in vacuo. The residue was purified by crystallization (44.4% EtOAc/44.4% Et2O/11.2% hexane, 2.5 L) to afford the desired urea as a white solid (230 g, 51%): mp 149-152 C; 1H-NMR (DMSO-d6) delta 1.18 (s, 9H), 3.57 (s, 3H), 6.02 (s, 1H), 6.85 (d, J=6.0 Hz, 2H), 7.08 (d, J=9.0 Hz, 2H), 7.52 (d, J=9.0 Hz, 2H), 8.40 (d, J=6.0 Hz, 2H), 8.46 (s, 1H), 8.97 (s, 1H); FAB-LSIMS m/z 366 ((M+H)+).
N-(3-tert-Butyl-1-methyl-5-pyrazolyl)-N'-(4-(4-pyridinyloxy)phenyl)urea: To a solution of 5-amino-3-tert-butyl-1-methylpyrazole (189 g, 1.24 mol) in anh. CH2Cl2 (2.3 L) was added N,N'-carbonyldiimidazole (214 g, 1.32 mol) in one portion. The mixture was allowed to stir at ambient temperature for 5 h before adding <strong>[102877-78-1]4-(4-pyridinyloxy)aniline</strong>. The reaction mixture was heated to 36 C. for 16 h. The resulting mixture was cooled to room temp, diluted with EtOAc (2 L) and washed with H2O (8 L) and a saturated NaCl solution (4 L). The organic layer was dried (Na2SO4) and concentrated in vacuo. The residue was purified by crystallization (44.4% EtOAc/44.4% Et2O/11.2% hexane, 2.5 L) to afford the desired urea as a white solid (230 g, 51%): mp 149-152 C.; 1H-NMR (DMSO-d6) delta 1.18 (s, 9H), 3.57 (s, 3H), 6.02 (s, 1H), 6.85 (d, J=6.0 Hz, 2H), 7.08 (d, J=9.0 Hz, 2H), 7.52 (d, J=9.0 Hz, 2H), 8.40 (d, J=6.0 Hz, 2H), 8.46 (s, 1H), 8.97 (s, 1H); FAB-LSIMS m/z 366 ((M+H)+).
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