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[ CAS No. 137-40-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 137-40-6
Chemical Structure| 137-40-6
Structure of 137-40-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 137-40-6 ]

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Product Details of [ 137-40-6 ]

CAS No. :137-40-6 MDL No. :MFCD00002759
Formula : C3H5NaO2 Boiling Point : -
Linear Structure Formula :- InChI Key :JXKPEJDQGNYQSM-UHFFFAOYSA-M
M.W : 96.06 Pubchem ID :2723816
Synonyms :
Chemical Name :Sodiumpropionate

Calculated chemistry of [ 137-40-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 16.36
TPSA : 40.13 ?2

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) : -6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : -7.68
Log Po/w (XLOGP3) : 0.33
Log Po/w (WLOGP) : -0.85
Log Po/w (MLOGP) : 0.03
Log Po/w (SILICOS-IT) : -0.22
Consensus Log Po/w : -1.68

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.58
Solubility : 25.4 mg/ml ; 0.265 mol/l
Class : Very soluble
Log S (Ali) : -0.74
Solubility : 17.6 mg/ml ; 0.183 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.09
Solubility : 118.0 mg/ml ; 1.22 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 137-40-6 ]

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

Application In Synthesis of [ 137-40-6 ]

* 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.

  • Downstream synthetic route of [ 137-40-6 ]
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