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[ CAS No. 634468-96-5 ] {[proInfo.proName]}

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Chemical Structure| 634468-96-5
Chemical Structure| 634468-96-5
Structure of 634468-96-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 634468-96-5 ]

CAS No. :634468-96-5 MDL No. :MFCD11872512
Formula : C13H20N4O2 Boiling Point : -
Linear Structure Formula :- InChI Key :JWFIRRWHYFDUCF-UHFFFAOYSA-N
M.W : 264.32 Pubchem ID :67325143
Synonyms :

Calculated chemistry of [ 634468-96-5 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.62
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 79.23
TPSA : 58.56 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.62
Log Po/w (XLOGP3) : 0.98
Log Po/w (WLOGP) : 0.77
Log Po/w (MLOGP) : 0.44
Log Po/w (SILICOS-IT) : 0.58
Consensus Log Po/w : 1.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.07
Solubility : 2.27 mg/ml ; 0.00859 mol/l
Class : Soluble
Log S (Ali) : -1.8
Solubility : 4.21 mg/ml ; 0.0159 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.34
Solubility : 1.22 mg/ml ; 0.00461 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.59

Safety of [ 634468-96-5 ]

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 [ 634468-96-5 ]

* 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 [ 634468-96-5 ]
  • Downstream synthetic route of [ 634468-96-5 ]

[ 634468-96-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 4595-59-9 ]
  • [ 57260-71-6 ]
  • [ 634468-96-5 ]
YieldReaction ConditionsOperation in experiment
58.7% With tris-(dibenzylideneacetone)dipalladium(0); caesium carbonate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl In toluene at 90℃; for 12 h; (1)
Preparation of tert-butyl 4-(pyrimidin-5-yl)piperazin-1-carboxylate
To a 100 mL eggplant-shaped bottle were added 5-bromopyrimidine (3.16 g, 20 mmol), tert-butyl piperazin-1-carboxylate (3.72 g, 20 mmol), 2,2'-bis(diphenylphosphino)-1,1'-binaphthyl (2.49 g, 4 mmol), cesium carbonate (13.0 g, 40 mmol) and tris(dibenzylideneacetone)dipalladium (1.83 g, 2 mmol); and toluene (80 mL) was added.
The reaction was carried out at 90°Cunder the protection of nitrogen for 12 h.
The mixture was filtrated under suction, the filtrate was concentrated, and the crude product was purified by silica gel column chromatography (dichloromethane: methanol=50:1) to get the title compound (3.1 g, yield: 58.7percent).
Reference: [1] Tetrahedron Letters, 2006, vol. 47, # 15, p. 2549 - 2552
[2] Patent: EP3091008, 2016, A1, . Location in patent: Paragraph 0380; 0381
[3] Patent: US2005/176722, 2005, A1, . Location in patent: Page/Page column 20
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