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[ CAS No. 3598-16-1 ] Sodium 2-phenoxyacetate

Cat. No.: A111977
Chemical Structure| 3598-16-1
Chemical Structure| 3598-16-1
Structure of 3598-16-1 * Storage: Inert atmosphere,Room Temperature
Purity Size Price USA Stock *0-1 Day Global Stock *5-7 Days Quantity
98% 25g $20.00 Inquiry Inquiry
98% 100g $55.00 Inquiry Inquiry
98% 500g $104.00 Inquiry Inquiry
98% 1kg $207.00 Inquiry Inquiry

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* Storage: Inert atmosphere,Room Temperature

* Shipping: Normal

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Product Details of [ 3598-16-1 ]

CAS No. :3598-16-1 MDL No. :MFCD00064234
Formula : C8H7NaO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :WPTJBFNYRRZIDZ-UHFFFAOYSA-M
M.W : 174.13 Pubchem ID :23687423
Synonyms :

Calculated chemistry of [ 3598-16-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 37.57
TPSA : 49.36 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) : -6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : -6.21
Log Po/w (XLOGP3) : 1.34
Log Po/w (WLOGP) : -0.18
Log Po/w (MLOGP) : 1.05
Log Po/w (SILICOS-IT) : 1.07
Consensus Log Po/w : -0.58

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.94
Solubility : 2.02 mg/ml ; 0.0116 mol/l
Class : Very soluble
Log S (Ali) : -1.98
Solubility : 1.83 mg/ml ; 0.0105 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.9
Solubility : 2.2 mg/ml ; 0.0126 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.42

Safety of [ 3598-16-1 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 3598-16-1 ]

* 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.

  • Downstream synthetic route of [ 3598-16-1 ]
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