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[ CAS No. 5469-70-5 ] {[proInfo.proName]}

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Chemical Structure| 5469-70-5
Chemical Structure| 5469-70-5
Structure of 5469-70-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 5469-70-5 ]

CAS No. :5469-70-5 MDL No. :MFCD01529869
Formula : C4H5N3 Boiling Point : -
Linear Structure Formula :- InChI Key :LETVJWLLIMJADE-UHFFFAOYSA-N
M.W : 95.10 Pubchem ID :230373
Synonyms :

Calculated chemistry of [ 5469-70-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 26.44
TPSA : 51.8 Ų

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) : -7.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.8
Log Po/w (XLOGP3) : -1.21
Log Po/w (WLOGP) : 0.07
Log Po/w (MLOGP) : -0.32
Log Po/w (SILICOS-IT) : 0.38
Consensus Log Po/w : -0.06

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.3
Solubility : 47.5 mg/ml ; 0.499 mol/l
Class : Very soluble
Log S (Ali) : 0.62
Solubility : 393.0 mg/ml ; 4.14 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.21
Solubility : 5.93 mg/ml ; 0.0624 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.45

Safety of [ 5469-70-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H302-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 5469-70-5 ]

* 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.

  • Downstream synthetic route of [ 5469-70-5 ]

[ 5469-70-5 ] Synthesis Path-Downstream   1~2

  • 2
  • [ 5469-70-5 ]
  • [ 33142-21-1 ]
  • [ 1420623-75-1 ]
YieldReaction ConditionsOperation in experiment
40.8% In ethanol;Reflux; A mixture of pyridazin-3 -amine (9.51 g, 0.1 mol) and 2- <strong>[33142-21-1]ethyl 2-chloro-3-oxopropanoate</strong> (22.5 g,0.15 mol) in EtOH (20 mL) was stirred at reflux overnight. The mixture was allowed to cool to RT and concentrated in vacuo to remove EtOH. The residue was partitioned between water (100 mL) and ethyl acetate (100 mL). The organic layer was separated. The aqueous layer was extracted with ethyl acetate (2 x 50 mL). The combined organic layers were washed with brine, dried over Na2S04 and filtered. The filtrate was concentrated in vacuo. The residue was slurried in isopropyl ether (50 mL) with stirring for 30 min, collected by filtration and dried in vacuo to afford ethyl imidazo[l,2-b]pyridazine-3-carboxylate (7.8 g, 40.8% yield).
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