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[ CAS No. 1159981-95-9 ] {[proInfo.proName]}

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Chemical Structure| 1159981-95-9
Chemical Structure| 1159981-95-9
Structure of 1159981-95-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1159981-95-9 ]

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Product Details of [ 1159981-95-9 ]

CAS No. :1159981-95-9 MDL No. :MFCD11042744
Formula : C6H4BrN3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :DIYTVASYDOBYQA-UHFFFAOYSA-N
M.W : 198.02 Pubchem ID :45480508
Synonyms :

Calculated chemistry of [ 1159981-95-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.69
TPSA : 30.19 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.64
Log Po/w (XLOGP3) : 1.35
Log Po/w (WLOGP) : 1.49
Log Po/w (MLOGP) : 1.35
Log Po/w (SILICOS-IT) : 1.2
Consensus Log Po/w : 1.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.58
Solubility : 0.516 mg/ml ; 0.0026 mol/l
Class : Soluble
Log S (Ali) : -1.59
Solubility : 5.14 mg/ml ; 0.0259 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.57
Solubility : 0.533 mg/ml ; 0.00269 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.06

Safety of [ 1159981-95-9 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1159981-95-9 ]

* 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 [ 1159981-95-9 ]

[ 1159981-95-9 ] Synthesis Path-Downstream   1~12

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YieldReaction ConditionsOperation in experiment
49% With potassium phosphate; tetrakis(triphenylphosphine) palladium(0); In 1,4-dioxane; water; at 90℃; for 4.0h;Inert atmosphere; To a solution of <strong>[1159981-95-9]5-bromopyrazolo[1,5-a]pyrimidine</strong> (300 mg, 1.5 mmol) in 1,4-dioxane (10 mL) and water (2 mL), were sequentially added 4-ethoxycarbonyl phenyl boronic acid (380 mg, 1.95 mmol), K3PO4 (955 mg, 4.5 mmol) and Pd(PPh3)4 (52 mg, 0.04 mmol). The reaction mixture was heated at 90° C. for 4 h under argon atmosphere then, was diluted with EtOAc and washed with water and brine solution. The organic layer was dried over anhydrous Na2SO4, filtered and concentrated under reduced pressure. The crude product was purified by column chromatography (silica gel, eluent petroleumether/EtOAc 9:1 to 1:1) to afford ethyl 4-(pyrazolo[1,5-a]pyrimidin-5-yl)benzoate (200 mg, 49percent) of as a yellow solid. 1H NMR (400 MHz, CDCl3) delta (ppm): 8.77 (d, J=8.0, 1H), 8.18-8.15 (m, 4H), 7.33 (d, J=7.5 Hz, 2H), 7.12 (d, J=4.4 Hz, 1H), 6.77 (d, J=2.2 Hz, 1H), 4.45 (q, J=6.8 Hz, 2H), 1.44 (t, J=7.2 Hz, 3H); MS (ESI) m/z 268 [C15H13N3O2+H]+.
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