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[ CAS No. 16836-95-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 16836-95-6
Chemical Structure| 16836-95-6
Structure of 16836-95-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 16836-95-6 ]

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Product Details of [ 16836-95-6 ]

CAS No. :16836-95-6 MDL No. :MFCD00007511
Formula : C7H7AgO3S Boiling Point : -
Linear Structure Formula :- InChI Key :JUDUFOKGIZUSFP-UHFFFAOYSA-M
M.W : 279.06 Pubchem ID :85606
Synonyms :

Calculated chemistry of [ 16836-95-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.42
TPSA : 65.58 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.0
Log Po/w (WLOGP) : 1.98
Log Po/w (MLOGP) : 1.45
Log Po/w (SILICOS-IT) : 0.64
Consensus Log Po/w : 1.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.5
Solubility : 0.874 mg/ml ; 0.00313 mol/l
Class : Soluble
Log S (Ali) : -1.97
Solubility : 3.02 mg/ml ; 0.0108 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.13
Solubility : 2.07 mg/ml ; 0.00741 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.85

Safety of [ 16836-95-6 ]

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

Application In Synthesis of [ 16836-95-6 ]

* 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.

  • Upstream synthesis route of [ 16836-95-6 ]
  • Downstream synthetic route of [ 16836-95-6 ]

[ 16836-95-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 75-11-6 ]
  • [ 16836-95-6 ]
  • [ 114435-86-8 ]
YieldReaction ConditionsOperation in experiment
28% for 20 h; Reflux Example 8. Synthesis of cold Fluoromethyltosylate (15)i iiCH2I2 CH2OTos2 FCH2OTos13 14 15 Scheme 3 i: Silver p-toluenesulfonate, MeCN, reflux, 20 h;ii: KF, MeCN, reflux, 1 h.According to Scheme 3 above:(a) Synthesis of methylene ditosylate (14)Commercially available diiodomethane (13) (2.67 g, 10 mmol) was reacted with silver tosylate (6.14 g, 22 mmol), using the method of Emmons and Ferris, to give methylene ditosylate (10) (0.99g) in 28percent yield (Emmons, W.D., et ah, "Metathetical Reactions of Silver Salts in Solution. II. The Synthesis of Alkyl Sulfonates", Journal of the American Chemical Society, 1953; 75:225).
Reference： [1] Patent: WO2012/40151, 2012, A2, . Location in patent: Page/Page column 43
  • 2
  • [ 16836-95-6 ]
  • [ 114435-86-8 ]
Reference： [1] Patent: WO2012/40133, 2012, A2,
[2] ChemMedChem, 2014, vol. 9, # 7, p. 1476 - 1487
[3] Patent: WO2014/137883, 2014, A1,
[4] Bioorganic and Medicinal Chemistry Letters, 2015, vol. 25, # 18, p. 3956 - 3960
[5] Tetrahedron Letters, 2018, vol. 59, # 17, p. 1635 - 1637
[6] Patent: WO2012/40138, 2012, A2,
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