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[ CAS No. 349-43-9 ] {[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+
3d Animation Molecule Structure of 349-43-9
Chemical Structure| 349-43-9
Chemical Structure| 349-43-9
Structure of 349-43-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 349-43-9 ]

CAS No. :349-43-9 MDL No. :MFCD01320801
Formula : C5H9FO2 Boiling Point : -
Linear Structure Formula :- InChI Key :ODMITNOQNBVSQG-UHFFFAOYSA-N
M.W : 120.12 Pubchem ID :265947
Synonyms :

Calculated chemistry of [ 349-43-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 27.48
TPSA : 26.3 Ų

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) : -6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.91
Log Po/w (XLOGP3) : 0.79
Log Po/w (WLOGP) : 1.33
Log Po/w (MLOGP) : 1.09
Log Po/w (SILICOS-IT) : 0.92
Consensus Log Po/w : 1.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.88
Solubility : 15.7 mg/ml ; 0.13 mol/l
Class : Very soluble
Log S (Ali) : -0.92
Solubility : 14.3 mg/ml ; 0.119 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.03
Solubility : 11.3 mg/ml ; 0.094 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.34

Safety of [ 349-43-9 ]

Signal Word:Danger Class:3
Precautionary Statements:P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235 UN#:3272
Hazard Statements:H315-H319-H225 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 349-43-9 ]

* 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.

  • Upstream synthesis route of [ 349-43-9 ]
  • Downstream synthetic route of [ 349-43-9 ]

[ 349-43-9 ] Synthesis Path-Upstream   1~17

  • 1
  • [ 535-13-7 ]
  • [ 349-43-9 ]
YieldReaction ConditionsOperation in experiment
66.5% With potassium fluoride; tetrabutylammomium bromide; orthoformic acid triethyl ester In N,N-dimethyl-formamide at 100℃; for 12 h; In a 2 L four-necked flask equipped with a condenser, DMF 1100 g,273 g (2.0 mol) of ethyl 2-chloropropionate,Tetrabutylammonium bromide 54g,Triethyl orthoformate 5.5g,255.2 g of potassium fluoride,Stirring,Warmed to 100 ° C,Reaction 12h.After the reaction, distillation,176.3 g of ethyl 2-fluoropropionate was obtained,Purity 99.5percent; Yield 66.5percent.
Reference: [1] Patent: CN105037150, 2017, B, . Location in patent: Paragraph 0028; 0029
  • 2
  • [ 97-64-3 ]
  • [ 349-43-9 ]
Reference: [1] Chemical Communications, 1999, # 2, p. 215 - 216
[2] Journal of Organic Chemistry, 1999, vol. 64, # 19, p. 7048 - 7054
[3] Journal of Organic Chemistry, 2008, vol. 73, # 20, p. 8106 - 8108
[4] Journal of Organic Chemistry, 1975, vol. 40, p. 574 - 578
  • 3
  • [ 535-11-5 ]
  • [ 349-43-9 ]
Reference: [1] Journal of Fluorine Chemistry, 1999, vol. 99, # 2, p. 115 - 117
[2] ACS Medicinal Chemistry Letters, 2017, vol. 8, # 3, p. 304 - 309
[3] Bulletin de la Societe Chimique de France, 1964, p. 2254 - 2257
[4] Comptes Rendus des Seances de l'Academie des Sciences, Serie C: Sciences Chimiques, 1969, vol. 268, p. 2352 - 2354
[5] Comptes Rendus des Seances de l'Academie des Sciences, Serie C: Sciences Chimiques, 1969, vol. 268, p. 2352 - 2354
[6] Journal of the American Chemical Society, 1961, vol. 83, p. 1945 - 1950
  • 4
  • [ 77902-90-0 ]
  • [ 349-43-9 ]
Reference: [1] Journal of Organic Chemistry, 2008, vol. 73, # 20, p. 8106 - 8108
  • 5
  • [ 58742-64-6 ]
  • [ 349-43-9 ]
Reference: [1] Journal of Fluorine Chemistry, 2005, vol. 126, # 2, p. 209 - 216
  • 6
  • [ 97299-38-2 ]
  • [ 349-43-9 ]
Reference: [1] Chemische Berichte, 1962, vol. 95, p. 763 - 766
  • 7
  • [ 55816-57-4 ]
  • [ 111-67-1 ]
  • [ 111-66-0 ]
  • [ 349-43-9 ]
Reference: [1] Journal of the Chemical Society, Chemical Communications, 1989, # 21, p. 1650 - 1651
  • 8
  • [ 1006904-67-1 ]
  • [ 77902-90-0 ]
  • [ 1006904-68-2 ]
  • [ 349-43-9 ]
Reference: [1] Tetrahedron Letters, 2008, vol. 49, # 3, p. 449 - 454
  • 9
  • [ 77902-90-0 ]
  • [ 2700-82-5 ]
  • [ 1006904-68-2 ]
  • [ 349-43-9 ]
Reference: [1] Tetrahedron Letters, 2008, vol. 49, # 3, p. 449 - 454
  • 10
  • [ 77902-90-0 ]
  • [ 96898-10-1 ]
  • [ 1006904-68-2 ]
  • [ 349-43-9 ]
Reference: [1] Tetrahedron Letters, 2008, vol. 49, # 3, p. 449 - 454
  • 11
  • [ 77902-90-0 ]
  • [ 1006904-68-2 ]
  • [ 349-43-9 ]
Reference: [1] Tetrahedron Letters, 2008, vol. 49, # 3, p. 449 - 454
  • 12
  • [ 77902-90-0 ]
  • [ 1006904-68-2 ]
  • [ 349-43-9 ]
Reference: [1] Tetrahedron Letters, 2008, vol. 49, # 3, p. 449 - 454
  • 13
  • [ 17344-99-9 ]
  • [ 349-43-9 ]
  • [ 10117-10-9 ]
Reference: [1] Tetrahedron Letters, 1983, vol. 24, # 1, p. 57 - 60
[2] Tetrahedron Letters, 1983, vol. 24, # 1, p. 57 - 60
  • 14
  • [ 33798-77-5 ]
  • [ 349-43-9 ]
Reference: [1] Chemistry and Industry (London, United Kingdom), 1958, p. 157
  • 15
  • [ 64-17-5 ]
  • [ 430-97-7 ]
  • [ 349-43-9 ]
Reference: [1] J. Gen. Chem. USSR (Engl. Transl.), 1966, vol. 36, p. 889 - 891[2] Zhurnal Obshchei Khimii, 1966, vol. 36, p. 874 - 878
  • 16
  • [ 55816-57-4 ]
  • [ 349-43-9 ]
Reference: [1] Tetrahedron, 1974, vol. 30, # 20, p. 3793 - 3797
[2] Journal of the Chemical Society, Chemical Communications, 1989, # 21, p. 1650 - 1651
  • 17
  • [ 64-17-5 ]
  • [ 430-71-7 ]
  • [ 349-43-9 ]
Reference: [1] Chemische Berichte, 1970, vol. 103, p. 1692 - 1700
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