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[ CAS No. 6185-28-0 ] {[proInfo.proName]}

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Chemical Structure| 6185-28-0
Chemical Structure| 6185-28-0
Structure of 6185-28-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 6185-28-0 ]

CAS No. :6185-28-0 MDL No. :MFCD03094398
Formula : C7H3F2NaO2 Boiling Point : -
Linear Structure Formula :- InChI Key :NSAGNHHXPUCREY-UHFFFAOYSA-M
M.W : 180.08 Pubchem ID :23698872
Synonyms :

Calculated chemistry of [ 6185-28-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 31.38
TPSA : 40.13 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : -12.35
Log Po/w (XLOGP3) : 1.59
Log Po/w (WLOGP) : 1.17
Log Po/w (MLOGP) : 2.47
Log Po/w (SILICOS-IT) : 2.06
Consensus Log Po/w : -1.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.26
Solubility : 0.985 mg/ml ; 0.00547 mol/l
Class : Soluble
Log S (Ali) : -2.04
Solubility : 1.63 mg/ml ; 0.00904 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.32
Solubility : 0.87 mg/ml ; 0.00483 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.08

Safety of [ 6185-28-0 ]

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 [ 6185-28-0 ]

* 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 [ 6185-28-0 ]
  • Downstream synthetic route of [ 6185-28-0 ]

[ 6185-28-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 385-00-2 ]
  • [ 6185-28-0 ]
YieldReaction ConditionsOperation in experiment
100% With sodium hydroxide In ethanol; water at 20℃; for 0.166667 h; Sodium 2,6-difluorobenzoate; To a solution of 2,6-difluorobenzoic acid (1.0Og1 6.3mmol) in EtOH and water (5:1 , 6OmL) was added 1 N aqueous sodium hydroxide solution (6.33mL, 6.3mmol). The reaction mixture was stirred for 10 minutes at room temperature and then solvents were removed in vacuo to yield sodium 2,6-difluorobenzoate (1.22g, 6.3mmol, quantitative) as an off white solid. 1H NMR (DMSO) δ 6.89 (2H, m), 7.15 (1 H, m).
Reference: [1] Patent: WO2008/139161, 2008, A1, . Location in patent: Page/Page column 89
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