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[ CAS No. 4214-73-7 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 4214-73-7
Chemical Structure| 4214-73-7
Structure of 4214-73-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 4214-73-7 ]

CAS No. :4214-73-7 MDL No. :MFCD00128902
Formula : C6H5N3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :KDVBYUUGYXUXNL-UHFFFAOYSA-N
M.W : 119.12 Pubchem ID :818260
Synonyms :

Calculated chemistry of [ 4214-73-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
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 : 33.36
TPSA : 62.7 ?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) : -6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.92
Log Po/w (XLOGP3) : 0.22
Log Po/w (WLOGP) : 0.54
Log Po/w (MLOGP) : -0.43
Log Po/w (SILICOS-IT) : 0.62
Consensus Log Po/w : 0.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.21
Solubility : 7.34 mg/ml ; 0.0616 mol/l
Class : Very soluble
Log S (Ali) : -1.1
Solubility : 9.55 mg/ml ; 0.0801 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.7
Solubility : 2.37 mg/ml ; 0.0199 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.63

Safety of [ 4214-73-7 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312-P304+P340+P312-P405-P501 UN#:2811
Hazard Statements:H301-H312+H332 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 4214-73-7 ]

* 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 [ 4214-73-7 ]

[ 4214-73-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 4214-73-7 ]
  • [ 33142-21-1 ]
  • [ 1313410-31-9 ]
YieldReaction ConditionsOperation in experiment
In ethanol; benzene; for 10h;Reflux; 2-Amino-5-cyanopyridine (15.5 g, 152 mmol) was dissolved in ethanol (500 mL) in 2 L round bottom flask. Ethyl 2-chloro-3-oxopropanoate (5% in benzene; 730 mL; Commercial solution from Toronto Research Chemicals Inc.) was added and the mixture was heated at reflux for 10 hours. The mixture was concentrated under reduced pressure and the residue was purified by silica-gel chromatography to give ethyl 6-cyanoimidazo[l,2-a]pyridine-3- carboxylate as a pale yellow solid (13.9 g).
In ethanol; benzene; for 10h;Reflux; Step A: Preparation of ethyl 6-cvanoimidazori,2-a1pyridine-3-carboxylate: 2-Amino-5-cyanopyridine (15.5 g, 152 mmol) was dissolved in ethanol (500 mL) in 2 L round bottom flask. Ethyl 2-chloro-3-oxopropanoate (5% in benzene; 730 mL; Commercial solution from Toronto Research Chemicals Inc.) was added and the mixture was heated at reflux for 10 hours. The mixture was concentrated under reduced pressure and the residue was purified by silica-gel chromatography to give ethyl 6-cyanoimidazo[l,2-a]pyridine-3-carboxylate as a pale yellow solid (13.9 g).
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