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[ CAS No. 72-19-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 72-19-5
Chemical Structure| 72-19-5
Structure of 72-19-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 72-19-5 ]

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Product Details of [ 72-19-5 ]

CAS No. :72-19-5 MDL No. :MFCD00064270
Formula : C4H9NO3 Boiling Point : -
Linear Structure Formula :(H2N)CH(CH3)CH(OH)CO2H InChI Key :-
M.W : 119.12 Pubchem ID :-
Synonyms :
(S)-Threonine

Calculated chemistry of [ 72-19-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 26.98
TPSA : 83.55 ?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) : -9.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.33
Log Po/w (XLOGP3) : -2.94
Log Po/w (WLOGP) : -1.22
Log Po/w (MLOGP) : -3.46
Log Po/w (SILICOS-IT) : -1.36
Consensus Log Po/w : -1.73

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 1.41
Solubility : 3030.0 mg/ml ; 25.4 mol/l
Class : Highly soluble
Log S (Ali) : 1.75
Solubility : 6620.0 mg/ml ; 55.6 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 1.25
Solubility : 2100.0 mg/ml ; 17.6 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 72-19-5 ]

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 [ 72-19-5 ]

* 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 [ 72-19-5 ]
  • Downstream synthetic route of [ 72-19-5 ]

[ 72-19-5 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 100-48-1 ]
  • [ 72-19-5 ]
  • [ 37398-49-5 ]
Reference: [1] Organic Letters, 2016, vol. 18, # 15, p. 3738 - 3741
  • 2
  • [ 72-19-5 ]
  • [ 75-36-5 ]
  • [ 17012-42-9 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2007, vol. 15, # 13, p. 4629 - 4642
  • 3
  • [ 72-19-5 ]
  • [ 17012-42-9 ]
Reference: [1] Tetrahedron, 2015, vol. 71, # 31, p. 5064 - 5068
  • 4
  • [ 72-19-5 ]
  • [ 108-24-7 ]
  • [ 17012-42-9 ]
Reference: [1] Journal of Natural Products, 2001, vol. 64, # 2, p. 154 - 158
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