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[ CAS No. 6106-41-8 ] {[proInfo.proName]}

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Chemical Structure| 6106-41-8
Chemical Structure| 6106-41-8
Structure of 6106-41-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 6106-41-8 ]

CAS No. :6106-41-8 MDL No. :MFCD00066205
Formula : C5H9NaO2 Boiling Point : -
Linear Structure Formula :- InChI Key :LHYPLJGBYPAQAK-UHFFFAOYSA-M
M.W : 124.11 Pubchem ID :3669864
Synonyms :

Calculated chemistry of [ 6106-41-8 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 25.98
TPSA : 40.13 Ų

Pharmacokinetics

GI absorption : High
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) : -6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : -11.96
Log Po/w (XLOGP3) : 1.39
Log Po/w (WLOGP) : -0.07
Log Po/w (MLOGP) : 0.89
Log Po/w (SILICOS-IT) : 0.52
Consensus Log Po/w : -1.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.29
Solubility : 6.41 mg/ml ; 0.0516 mol/l
Class : Very soluble
Log S (Ali) : -1.84
Solubility : 1.81 mg/ml ; 0.0146 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.78
Solubility : 20.6 mg/ml ; 0.166 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 6106-41-8 ]

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 [ 6106-41-8 ]

* 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 [ 6106-41-8 ]
  • Downstream synthetic route of [ 6106-41-8 ]

[ 6106-41-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 109-52-4 ]
  • [ 6106-41-8 ]
Reference: [1] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1862, vol. 55, p. 553
[2] , Gmelin Handbook: F: MVol., 26, page 56 - 58,
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