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[ CAS No. 179174-79-9 ] {[proInfo.proName]}

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Chemical Structure| 179174-79-9
Chemical Structure| 179174-79-9
Structure of 179174-79-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 179174-79-9 ]

CAS No. :179174-79-9 MDL No. :MFCD20921860
Formula : C19H18O6S Boiling Point : -
Linear Structure Formula :- InChI Key :RPWJWEFMAVOUBY-ISLYRVAYSA-N
M.W : 374.41 Pubchem ID :11617716
Synonyms :

Calculated chemistry of [ 179174-79-9 ]

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.16
Num. rotatable bonds : 7
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 97.19
TPSA : 106.12 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.15
Log Po/w (XLOGP3) : 2.69
Log Po/w (WLOGP) : 3.73
Log Po/w (MLOGP) : 2.58
Log Po/w (SILICOS-IT) : 2.63
Consensus Log Po/w : 2.76

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.74
Solubility : 0.0688 mg/ml ; 0.000184 mol/l
Class : Soluble
Log S (Ali) : -4.57
Solubility : 0.0101 mg/ml ; 0.0000268 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.12
Solubility : 0.00287 mg/ml ; 0.00000767 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.11

Safety of [ 179174-79-9 ]

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 [ 179174-79-9 ]

* 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 [ 179174-79-9 ]
  • Downstream synthetic route of [ 179174-79-9 ]

[ 179174-79-9 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 754242-11-0 ]
  • [ 179174-79-9 ]
YieldReaction ConditionsOperation in experiment
89% With dihydrogen peroxide; acetic acid In water at -10 - 60℃; for 6 h; Industry scale A mixture of acid 4 (2.56 kg, 7.30 mol) in acetic acid (24 L) was heated to 60° C. and hydrogen peroxide (3.26 L, 36.5 mol) was added over 15 min. After 2 h, the reaction was cooled to 40° C. and water (48 L) was added. The mixture was seeded and the temperature was held at 40° C. for 1 h then allowed to cool slowly to room temperature over 2 h. The batch was then cooled further to -10° C. and held at this temperature for 1 h. The product was isolated by filtration and washed with 7 L of water and dried under vacuum to afford sulfone acid 5 (2.46 kg, 89.8percent) as a white crystalline solid.
Reference: [1] Journal of Organic Chemistry, 2006, vol. 71, # 2, p. 480 - 491
[2] Patent: US2005/192346, 2005, A1, . Location in patent: Page/Page column 6-8
  • 2
  • [ 179174-77-7 ]
  • [ 179174-79-9 ]
Reference: [1] Patent: WO2005/70874, 2005, A1, . Location in patent: Page/Page column 23-24
  • 3
  • [ 10049-21-5 ]
  • [ 513-35-9 ]
  • [ 179174-79-9 ]
Reference: [1] Patent: US5849943, 1998, A,
  • 4
  • [ 513-35-9 ]
  • [ 87413-09-0 ]
  • [ 179174-77-7 ]
  • [ 179174-79-9 ]
Reference: [1] Patent: US2004/176331, 2004, A1,
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