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[ CAS No. 14337-43-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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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| 14337-43-0
Chemical Structure| 14337-43-0
Structure of 14337-43-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 14337-43-0 ]

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Product Citations

Product Details of [ 14337-43-0 ]

CAS No. :14337-43-0 MDL No. :MFCD00010209
Formula : C4H6ClNO3 Boiling Point : No data available
Linear Structure Formula :C2H5O2CC(Cl)NOH InChI Key :-
M.W : 151.55 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 14337-43-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 31.84
TPSA : 58.89 ?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) : -5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.56
Log Po/w (XLOGP3) : 2.23
Log Po/w (WLOGP) : 0.58
Log Po/w (MLOGP) : -0.13
Log Po/w (SILICOS-IT) : 0.49
Consensus Log Po/w : 0.95

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.99
Solubility : 1.56 mg/ml ; 0.0103 mol/l
Class : Very soluble
Log S (Ali) : -3.1
Solubility : 0.12 mg/ml ; 0.000791 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.48
Solubility : 50.4 mg/ml ; 0.333 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.27

Safety of [ 14337-43-0 ]

Signal Word:Danger Class:9
Precautionary Statements:P261-P264-P271-P280-P280-P284-P302+P352-P304+P340+P312-P305+P351+P338+P310-P332+P313-P342+P311-P362+P364-P403+P233-P405-P501 UN#:3335
Hazard Statements:H315-H318-H334-H335-H411 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 14337-43-0 ]

* 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 [ 14337-43-0 ]

[ 14337-43-0 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 14337-43-0 ]
  • [ 37972-24-0 ]
  • [ 1380649-07-9 ]
YieldReaction ConditionsOperation in experiment
59% With triethylamine; In toluene; at 90℃; for 0.5h; Preparation 2: 2-(3-Bromomethyl-isoxazol-5-yl)-pyrimidine:Step- 1 : 2-(3-Ethoxycarbonyl-isoxazol-5-yl)-pyrimidine:To a mixture of <strong>[37972-24-0]2-ethynyl-pyrimidine</strong> (28 gm) and ethylchlorooxamidoacetate (45 gm) in toluene (340 ml) was added triethylamine (42 ml) at 90C, and it was stirred for 0.5 h. The reaction was monitored by TLC. Reaction was allowed to cool at 30C and water was added. Organic layers were separated. Organic layer was evaporated under vacuum and the crude mass was triturated with n-hexane. The suspension was filtered and the wet cake washed with small quantity of n-hexane to provide title compound in 35.1 gm quantity (59%) as a cream colored solid.Mass: m/z: 220.1 (M+l)
  • 2
  • [ 530-48-3 ]
  • [ 14337-43-0 ]
  • [ 163520-33-0 ]
YieldReaction ConditionsOperation in experiment
13 g With sodium hydrogencarbonate; In N,N-dimethyl-formamide; at 25 - 30℃; 20 g of ethyl 2-chloro-2-(hydroxyimino)acetateprepared above, 23 g of 1,1-diphenylethylene, 100 ml of DMF, and put into 22 g of sodium hydrogencarbonate, and maintained at 25 C to 30 C for 6-8 h. After the reaction is completed, the mother liquor is obtained by suction filtration, DMF is recovered by vacuum distillation, and then washed with 100 ml of water, heated to 40 C - 50 C, and the lower oil layer is separated, stirred with 20 ml of triethylamine, cooled to 10 C - 15 C, and filtered. The product was obtained in an amount of 13 g and a content of 99.5%.
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