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[ CAS No. 142047-97-0 ] {[proInfo.proName]}

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Chemical Structure| 142047-97-0
Chemical Structure| 142047-97-0
Structure of 142047-97-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 142047-97-0 ]

CAS No. :142047-97-0 MDL No. :MFCD27500884
Formula : C4H7NaO4 Boiling Point : -
Linear Structure Formula :- InChI Key :CEAQLKGSEMCNNR-UHFFFAOYSA-M
M.W : 142.09 Pubchem ID :23665015
Synonyms :

Calculated chemistry of [ 142047-97-0 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 23.42
TPSA : 69.59 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : -5.35
Log Po/w (XLOGP3) : -1.01
Log Po/w (WLOGP) : -2.25
Log Po/w (MLOGP) : -1.25
Log Po/w (SILICOS-IT) : -0.63
Consensus Log Po/w : -2.1

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.18
Solubility : 215.0 mg/ml ; 1.51 mol/l
Class : Highly soluble
Log S (Ali) : 0.04
Solubility : 154.0 mg/ml ; 1.09 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.41
Solubility : 369.0 mg/ml ; 2.6 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.8

Safety of [ 142047-97-0 ]

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 [ 142047-97-0 ]

* 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 [ 142047-97-0 ]
  • Downstream synthetic route of [ 142047-97-0 ]

[ 142047-97-0 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 3926-62-3 ]
  • [ 142047-97-0 ]
Reference: [1] Patent: US2001/56192, 2001, A1,
  • 2
  • [ 3926-62-3 ]
  • [ 7388-28-5 ]
  • [ 142047-97-0 ]
Reference: [1] Patent: WO2007/66164, 2007, A1, . Location in patent: Page/Page column 16
  • 3
  • [ 3041-16-5 ]
  • [ 142047-97-0 ]
Reference: [1] Chemical Research in Toxicology, 2012, vol. 25, # 5, p. 1022 - 1028
  • 4
  • [ 107-21-1 ]
  • [ 79-11-8 ]
  • [ 142047-97-0 ]
Reference: [1] Macromolecular Bioscience, 2012, vol. 12, # 5, p. 647 - 655
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