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[ CAS No. 2438-57-5 ] {[proInfo.proName]}

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Chemical Structure| 2438-57-5
Chemical Structure| 2438-57-5
Structure of 2438-57-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2438-57-5 ]

CAS No. :2438-57-5 MDL No. :MFCD02683983
Formula : C5H8FNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZIWHMENIDGOELV-IMJSIDKUSA-N
M.W : 133.12 Pubchem ID :10057550
Synonyms :

Calculated chemistry of [ 2438-57-5 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 32.57
TPSA : 49.33 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) : -8.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.63
Log Po/w (XLOGP3) : -2.14
Log Po/w (WLOGP) : -0.19
Log Po/w (MLOGP) : -2.4
Log Po/w (SILICOS-IT) : 0.23
Consensus Log Po/w : -0.77

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.75
Solubility : 747.0 mg/ml ; 5.61 mol/l
Class : Highly soluble
Log S (Ali) : 1.63
Solubility : 5730.0 mg/ml ; 43.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.2
Solubility : 84.2 mg/ml ; 0.632 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.3

Safety of [ 2438-57-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H320-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2438-57-5 ]

* 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.

  • Upstream synthesis route of [ 2438-57-5 ]
  • Downstream synthetic route of [ 2438-57-5 ]

[ 2438-57-5 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 156046-04-7 ]
  • [ 2438-57-5 ]
Reference: [1] Journal of Fluorine Chemistry, 1994, vol. 66, # 1, p. 87 - 90
[2] Journal of Labelled Compounds and Radiopharmaceuticals, 1999, vol. 42, # 12, p. 1135 - 1144
  • 2
  • [ 148429-59-8 ]
  • [ 2438-57-5 ]
Reference: [1] Journal of Labelled Compounds and Radiopharmaceuticals, 1999, vol. 42, # 12, p. 1135 - 1144
[2] Journal of Fluorine Chemistry, 1994, vol. 66, # 1, p. 87 - 90
  • 3
  • [ 203866-14-2 ]
  • [ 2438-57-5 ]
Reference: [1] Tetrahedron Letters, 1998, vol. 39, # 10, p. 1169 - 1172
  • 4
  • [ 40216-83-9 ]
  • [ 2438-57-5 ]
Reference: [1] Tetrahedron Letters, 1998, vol. 39, # 10, p. 1169 - 1172
  • 5
  • [ 129430-93-9 ]
  • [ 2438-57-5 ]
Reference: [1] Tetrahedron Letters, 1998, vol. 39, # 10, p. 1169 - 1172
  • 6
  • [ 129430-93-9 ]
  • [ 2438-57-5 ]
Reference: [1] Tetrahedron Letters, 1998, vol. 39, # 10, p. 1169 - 1172
  • 7
  • [ 203866-18-6 ]
  • [ 2438-57-5 ]
Reference: [1] Tetrahedron Letters, 1998, vol. 39, # 10, p. 1169 - 1172
  • 8
  • [ 618-27-9 ]
  • [ 2438-57-5 ]
Reference: [1] Journal of Labelled Compounds and Radiopharmaceuticals, 1999, vol. 42, # 12, p. 1135 - 1144
  • 9
  • [ 28920-43-6 ]
  • [ 2438-57-5 ]
  • [ 203866-19-7 ]
Reference: [1] Angewandte Chemie - International Edition, 2009, vol. 48, # 10, p. 1784 - 1787
  • 10
  • [ 82911-69-1 ]
  • [ 2438-57-5 ]
  • [ 203866-19-7 ]
Reference: [1] Tetrahedron Letters, 1998, vol. 39, # 10, p. 1169 - 1172
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