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[ CAS No. 50428-03-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 50428-03-0
Chemical Structure| 50428-03-0
Structure of 50428-03-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 50428-03-0 ]

CAS No. :50428-03-0 MDL No. :MFCD00056728
Formula : C5H7NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :DGYHPLMPMRKMPD-UHFFFAOYSA-N
M.W : 113.11 Pubchem ID :95575
Synonyms :

Calculated chemistry of [ 50428-03-0 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.4
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 28.79
TPSA : 63.32 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) : -8.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.86
Log Po/w (XLOGP3) : -1.8
Log Po/w (WLOGP) : -0.5
Log Po/w (MLOGP) : -2.31
Log Po/w (SILICOS-IT) : -0.54
Consensus Log Po/w : -0.86

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.72
Solubility : 600.0 mg/ml ; 5.31 mol/l
Class : Highly soluble
Log S (Ali) : 0.99
Solubility : 1100.0 mg/ml ; 9.7 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.63
Solubility : 480.0 mg/ml ; 4.25 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.21

Safety of [ 50428-03-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 50428-03-0 ]

* 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.

  • Upstream synthesis route of [ 50428-03-0 ]
  • Downstream synthetic route of [ 50428-03-0 ]

[ 50428-03-0 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 4746-62-7 ]
  • [ 83816-41-5 ]
  • [ 50428-03-0 ]
Reference: [1] Organic Letters, 2015, vol. 17, # 7, p. 1628 - 1631
  • 2
  • [ 61172-60-9 ]
  • [ 50428-03-0 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2008, vol. 18, # 20, p. 5478 - 5480
[2] Organic Process Research and Development, 2007, vol. 11, # 3, p. 609 - 615
[3] Beilstein Journal of Organic Chemistry, 2014, vol. 10, p. 1365 - 1371
  • 3
  • [ 171922-16-0 ]
  • [ 50428-03-0 ]
Reference: [1] Organic Letters, 2014, vol. 16, # 20, p. 5422 - 5425
[2] Organic Process Research and Development, 2015, vol. 19, # 11, p. 1760 - 1768
  • 4
  • [ 39665-19-5 ]
  • [ 50428-03-0 ]
Reference: [1] Journal of the American Chemical Society, 1949, vol. 71, p. 3574
  • 5
  • [ 78605-31-9 ]
  • [ 50428-03-0 ]
Reference: [1] Tetrahedron Letters, 1981, vol. 22, # 19, p. 1787 - 1790
  • 6
  • [ 69555-14-2 ]
  • [ 106-96-7 ]
  • [ 50428-03-0 ]
Reference: [1] Synthesis, 1984, # 4, p. 313 - 315
  • 7
  • [ 39665-19-5 ]
  • [ 623-11-0 ]
  • [ 50428-03-0 ]
Reference: [1] Journal of the American Chemical Society, 1949, vol. 71, p. 3573
  • 8
  • [ 50428-03-0 ]
  • [ 1172623-95-8 ]
Reference: [1] Organic Letters, 2014, vol. 16, # 20, p. 5422 - 5425
[2] Organic Process Research and Development, 2015, vol. 19, # 11, p. 1760 - 1768
  • 9
  • [ 50428-03-0 ]
  • [ 1172623-98-1 ]
Reference: [1] Organic Process Research and Development, 2015, vol. 19, # 11, p. 1760 - 1768
[2] Organic Process Research and Development, 2015, vol. 19, # 11, p. 1760 - 1768
  • 10
  • [ 50428-03-0 ]
  • [ 1172623-99-2 ]
Reference: [1] Organic Process Research and Development, 2015, vol. 19, # 11, p. 1760 - 1768
[2] Organic Process Research and Development, 2015, vol. 19, # 11, p. 1760 - 1768
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