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[ CAS No. 147127-19-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 147127-19-3
Chemical Structure| 147127-19-3
Structure of 147127-19-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 147127-19-3 ]

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Product Details of [ 147127-19-3 ]

CAS No. :147127-19-3 MDL No. :MFCD21604708
Formula : C9H14N5O4P Boiling Point : -
Linear Structure Formula :- InChI Key :SGOIRFVFHAKUTI-LURJTMIESA-N
M.W : 287.21 Pubchem ID :122767
Synonyms :
(S)-TDF;(S)-PMPA;(S)-GS 1278

Calculated chemistry of [ 147127-19-3 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.44
Num. rotatable bonds : 5
Num. H-bond acceptors : 7.0
Num. H-bond donors : 3.0
Molar Refractivity : 67.48
TPSA : 146.19 Ų

Pharmacokinetics

GI absorption : Low
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) : -9.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.33
Log Po/w (XLOGP3) : -1.6
Log Po/w (WLOGP) : -0.04
Log Po/w (MLOGP) : -1.89
Log Po/w (SILICOS-IT) : -1.93
Consensus Log Po/w : -1.03

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -0.63
Solubility : 66.8 mg/ml ; 0.233 mol/l
Class : Very soluble
Log S (Ali) : -0.96
Solubility : 31.4 mg/ml ; 0.109 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.83
Solubility : 42.4 mg/ml ; 0.148 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.39

Safety of [ 147127-19-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H317-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 147127-19-3 ]

* 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 [ 147127-19-3 ]
  • Downstream synthetic route of [ 147127-19-3 ]

[ 147127-19-3 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 173277-57-1 ]
  • [ 147127-19-3 ]
Reference: [1] Collection of Czechoslovak Chemical Communications, 1995, vol. 60, # 8, p. 1390 - 1409
[2] Collection of Czechoslovak Chemical Communications, 1995, vol. 60, # 7, p. 1196 - 1212
  • 2
  • [ 14047-27-9 ]
  • [ 147127-19-3 ]
Reference: [1] Collection of Czechoslovak Chemical Communications, 1995, vol. 60, # 7, p. 1196 - 1212
  • 3
  • [ 160707-13-1 ]
  • [ 147127-19-3 ]
Reference: [1] Collection of Czechoslovak Chemical Communications, 1995, vol. 60, # 7, p. 1196 - 1212
  • 4
  • [ 160616-43-3 ]
  • [ 147127-19-3 ]
Reference: [1] Collection of Czechoslovak Chemical Communications, 1995, vol. 60, # 7, p. 1196 - 1212
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