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[ CAS No. 108966-71-8 ] {[proInfo.proName]}

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Chemical Structure| 108966-71-8
Chemical Structure| 108966-71-8
Structure of 108966-71-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 108966-71-8 ]

CAS No. :108966-71-8 MDL No. :MFCD00728800
Formula : C6H5F2NO2S Boiling Point : -
Linear Structure Formula :- InChI Key :VFVVRYNJTGHAIE-UHFFFAOYSA-N
M.W : 193.17 Pubchem ID :822865
Synonyms :

Calculated chemistry of [ 108966-71-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.35
TPSA : 68.54 Ų

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) : -6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.62
Log Po/w (XLOGP3) : 0.98
Log Po/w (WLOGP) : 2.53
Log Po/w (MLOGP) : 1.17
Log Po/w (SILICOS-IT) : 0.86
Consensus Log Po/w : 1.23

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.96
Solubility : 2.12 mg/ml ; 0.011 mol/l
Class : Very soluble
Log S (Ali) : -2.01
Solubility : 1.9 mg/ml ; 0.00983 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.52
Solubility : 0.577 mg/ml ; 0.00299 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.93

Safety of [ 108966-71-8 ]

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 [ 108966-71-8 ]

* 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 [ 108966-71-8 ]
  • Downstream synthetic route of [ 108966-71-8 ]

[ 108966-71-8 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 145758-05-0 ]
  • [ 108966-71-8 ]
YieldReaction ConditionsOperation in experiment
92.8% With ammonia In dichloromethane at -30℃; for 0.666667 h; Step 2: 3, 4-Difluorobenzenesulfonamide (a-3); Through a solution of crude sulfonyl chloride a-2 (200 g, 0.92 mol) in anhydrous CH2CI2 (1.5 L) at -3O0C was bubbled NH3 (g). 10 min later, white syrup was formed. 30 min later, TLC (EtOAc: Petroleum ether = 1 :2) showed that the reaction was complete. The mixture was evaporated in vacuum to give crude compound, which was purified via column chromatography (EtOAc: Petroleum ether = 1 :5-1 :2-1 :0) to give pure compound a-3 (170 g, -92.8percent) as a white solid, which was used in next step without further purification. 1H NMR (400 MHz, DMSO): δ 7.82 (t, 1 H), 7.67 (m, 2H), 7.52 (s, 1 H).
Reference: [1] Patent: WO2008/75152, 2008, A1, . Location in patent: Page/Page column 33; 34
[2] Journal of Medicinal Chemistry, 2003, vol. 46, # 19, p. 3975 - 3984
[3] Journal of Medicinal Chemistry, 1991, vol. 34, # 10, p. 3098 - 3105
  • 2
  • [ 367-11-3 ]
  • [ 108966-71-8 ]
Reference: [1] Journal of Medicinal Chemistry, 2003, vol. 46, # 19, p. 3975 - 3984
[2] Journal of Medicinal Chemistry, 1991, vol. 34, # 10, p. 3098 - 3105
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