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[ CAS No. 527-07-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 527-07-1
Chemical Structure| 527-07-1
Structure of 527-07-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 527-07-1 ]

CAS No. :527-07-1 MDL No. :MFCD00064210
Formula : C6H11NaO7 Boiling Point : -
Linear Structure Formula :- InChI Key :UPMFZISCCZSDND-JJKGCWMISA-M
M.W : 218.14 Pubchem ID :23672301
Synonyms :
D-Gluconic acid sodium salt;Sodium D-gluconate;D-Gluconate sodium salt

Calculated chemistry of [ 527-07-1 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 5
Num. H-bond acceptors : 7.0
Num. H-bond donors : 5.0
Molar Refractivity : 36.59
TPSA : 141.28 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 : Yes
Log Kp (skin permeation) : -10.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : -18.67
Log Po/w (XLOGP3) : -3.37
Log Po/w (WLOGP) : -4.83
Log Po/w (MLOGP) : -2.9
Log Po/w (SILICOS-IT) : -2.26
Consensus Log Po/w : -6.4

Druglikeness

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

Water Solubility

Log S (ESOL) : 1.26
Solubility : 3980.0 mg/ml ; 18.2 mol/l
Class : Highly soluble
Log S (Ali) : 0.98
Solubility : 2080.0 mg/ml ; 9.53 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 3.02
Solubility : 227000.0 mg/ml ; 1040.0 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.38

Safety of [ 527-07-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 527-07-1 ]

* 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 [ 527-07-1 ]
  • Downstream synthetic route of [ 527-07-1 ]

[ 527-07-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 2280-44-6 ]
  • [ 57-48-7 ]
  • [ 3458-28-4 ]
  • [ 50-70-4 ]
  • [ 527-07-1 ]
  • [ 69-79-4 ]
Reference: [1] Journal of Catalysis, 2012, vol. 295, p. 15 - 21
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