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[ CAS No. 3847-57-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 3847-57-2
Chemical Structure| 3847-57-2
Structure of 3847-57-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3847-57-2 ]

CAS No. :3847-57-2 MDL No. :MFCD00797416
Formula : C7H4NNaO4 Boiling Point : -
Linear Structure Formula :- InChI Key :UFLMJULGUPSTCY-UHFFFAOYSA-M
M.W : 189.10 Pubchem ID :77456
Synonyms :

Calculated chemistry of [ 3847-57-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.28
TPSA : 85.95 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) : -6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : -10.2
Log Po/w (XLOGP3) : 1.89
Log Po/w (WLOGP) : -0.04
Log Po/w (MLOGP) : 0.51
Log Po/w (SILICOS-IT) : -0.93
Consensus Log Po/w : -1.76

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.41
Solubility : 0.731 mg/ml ; 0.00387 mol/l
Class : Soluble
Log S (Ali) : -3.32
Solubility : 0.0911 mg/ml ; 0.000482 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.15
Solubility : 13.5 mg/ml ; 0.0716 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.41

Safety of [ 3847-57-2 ]

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

Application In Synthesis of [ 3847-57-2 ]

* 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 [ 3847-57-2 ]
  • Downstream synthetic route of [ 3847-57-2 ]

[ 3847-57-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 3847-57-2 ]
  • [ 555-06-6 ]
Reference: [1] Journal of Molecular Catalysis A: Chemical, 2015, vol. 408, p. 250 - 261
[2] Patent: CN105777549, 2016, A, . Location in patent: Paragraph 0010
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