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[ CAS No. 24410-19-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 24410-19-3
Chemical Structure| 24410-19-3
Structure of 24410-19-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 24410-19-3 ]

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Product Details of [ 24410-19-3 ]

CAS No. :24410-19-3 MDL No. :MFCD08234707
Formula : C7H5N3O Boiling Point : No data available
Linear Structure Formula :- InChI Key :XKEBMWRWBWRQAO-UHFFFAOYSA-N
M.W : 147.13 Pubchem ID :135440277
Synonyms :

Calculated chemistry of [ 24410-19-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.16
TPSA : 58.64 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
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) : 0.76
Log Po/w (XLOGP3) : -0.03
Log Po/w (WLOGP) : 0.32
Log Po/w (MLOGP) : 0.35
Log Po/w (SILICOS-IT) : 1.63
Consensus Log Po/w : 0.6

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.41
Solubility : 5.78 mg/ml ; 0.0393 mol/l
Class : Very soluble
Log S (Ali) : -0.75
Solubility : 26.1 mg/ml ; 0.177 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.84
Solubility : 0.212 mg/ml ; 0.00144 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.48

Safety of [ 24410-19-3 ]

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 [ 24410-19-3 ]

* 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 [ 24410-19-3 ]

[ 24410-19-3 ] Synthesis Path-Downstream   1~5

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  • [ 5345-47-1 ]
  • [ 77287-34-4 ]
  • [ 24410-19-3 ]
  • 2
  • [ 24410-19-3 ]
  • [ 78159-02-1 ]
  • 3
  • [ 24410-19-3 ]
  • [ 28732-79-8 ]
YieldReaction ConditionsOperation in experiment
70% With trichlorophosphate; In water; EXAMPLE 8 4-chloro-pyrido[2,3-d]pyrimidine A mixture of <strong>[24410-19-3]pyrido[2,3-d]pyrimidin-4(3H)-one</strong> (1.471 g, 10 mM) and POCl3 (16 ml) is stirred for 1 h at reflux. The excess of POCl3 is removed under vacuum. Then dichloromethane and iced water is added and the mixture stirred until the black solid dissolves. The organic layer is separated, washed with bicarbonate solution, dried over Na2 SO4 and then evaporated to dryness. The yellow residue is recrystallized from toluene/hexane to give almost pure title compound in 70% yield. mp 137 C.
With trichlorophosphate; In water; Preparation 3 4-Chloropyrido[2,3-d]pyrimidine A mixture of 17.8 g of Pyrido[2,3-d]pyrimidin4(3H)one and 200 mL of POCl3 was stirred under reflux for one hour. Excess POCl3 was removed under vacuum, and then CH2 Cl2, ice, and water were added. A black solid dissolved slowly. The organic layer was then separated, washed with aqueous NaHCO3, and dried over Na2 SO4. Solvent was then removed under vacuum to leave a yellow solid, which was recrystallized from toluene/hexane. M.P. 137 dec.
With pyridine; trichlorophosphate; In toluene; at 180℃; for 2h;Sealed tube; General procedure: Chlorination was carried out using a literature protocol with minor modifications. In summary, pyridopyrimidinone 36 (1.0eq), dry toluene (~1.0mL per 1.0mmol 36), and pyridine (1.0 eq) were mixed in the pressure vessel. POCl3 (5.0eq) was added with stirring. The tube was then sealed and heated at 115 C (in the case of 36iii) or at 180 C (in the case of 36i-ii) for ~2h. The reaction was cooled, concentrated in vacuo, diluted with EtOAc, and washed with cold NaHCO3 solution, dried over Na2SO4 and concentrated in vacuo. The crude product was purified by silica gel chromatography (24 g column, 2%-85% EtOAc in hexanes with 0.1% Et3N) and used immediately in the next step. Isolated yields were typically?30-65%.
  • 4
  • [ 37891-04-6 ]
  • [ 24410-19-3 ]
  • 5
  • [ 5050-41-9 ]
  • [ 24410-19-3 ]
  • 3-(2-N-pyrolidynylethyl)-pyrido<2,3-d>pyrimidin-4(3H)-one [ No CAS ]
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