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[ CAS No. 274-95-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 274-95-3
Chemical Structure| 274-95-3
Structure of 274-95-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 274-95-3 ]

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Product Details of [ 274-95-3 ]

CAS No. :274-95-3 MDL No. :MFCD06245377
Formula : C6H5N3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :INSWZAQOISIYDT-UHFFFAOYSA-N
M.W : 119.12 Pubchem ID :577018
Synonyms :

Calculated chemistry of [ 274-95-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
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 : 32.99
TPSA : 30.19 ?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) : -6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.04
Log Po/w (XLOGP3) : 1.11
Log Po/w (WLOGP) : 0.73
Log Po/w (MLOGP) : 0.16
Log Po/w (SILICOS-IT) : 0.58
Consensus Log Po/w : 0.72

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.02
Solubility : 1.14 mg/ml ; 0.0096 mol/l
Class : Soluble
Log S (Ali) : -1.34
Solubility : 5.48 mg/ml ; 0.046 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.66
Solubility : 2.59 mg/ml ; 0.0218 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.42

Safety of [ 274-95-3 ]

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

Application In Synthesis of [ 274-95-3 ]

* 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 [ 274-95-3 ]

[ 274-95-3 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 122-31-6 ]
  • [ 1450-93-7 ]
  • [ 274-95-3 ]
  • 2
  • [ 764-63-6 ]
  • [ 1450-93-7 ]
  • [ 274-95-3 ]
  • 3
  • [ 274-95-3 ]
  • [ 67139-22-4 ]
  • 4
  • [ 54439-75-7 ]
  • [ 274-95-3 ]
  • C14H9N3O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
96% With tetrabutylammomium bromide; palladium diacetate; potassium carbonate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; Trimethylacetic acid; In water; nitrobenzene; at 110℃; for 48h; General procedure: Imidazo[1,2-a]pyrimidine (0.3 mmol), 2-chlorobenzaldehyde (0.9 mmol, 3 equiv.), K2CO3 (0.9 mmol, 3 equiv.), NBu4Br (0.3 mmol, 1 equiv.), PivOH (30 molpercent), Pd(OAc)2 (5 mol percent), and Xantphos (10 mol percent) were added to a 10 mL round-bottomed flask, and then a mixed solvent of 3 mL of PhNO2 and 30 uL of H2O was added. The mixture was stirred under air at 110 °C for 24 h. After the reaction was complete, the mixture was washed with water and extracted with ethyl acetate three times. The combined organic layer was dried with anhydrous MgSO4 and filtered. The filtrate was concentrated in vacuo. The crude product was purified by flash chromatography on silica gel using dichloromethane/methanol as the eluent to give the pure product.
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