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[ CAS No. 1992-09-2 ] {[proInfo.proName]}

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Chemical Structure| 1992-09-2
Chemical Structure| 1992-09-2
Structure of 1992-09-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1992-09-2 ]

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Product Details of [ 1992-09-2 ]

CAS No. :1992-09-2 MDL No. :MFCD00788428
Formula : C10H9F6NO Boiling Point : -
Linear Structure Formula :- InChI Key :BBKBZCHWYBHANQ-UHFFFAOYSA-N
M.W : 273.18 Pubchem ID :14510512
Synonyms :

Calculated chemistry of [ 1992-09-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 3
Num. H-bond acceptors : 7.0
Num. H-bond donors : 2.0
Molar Refractivity : 51.82
TPSA : 46.25 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.65
Log Po/w (XLOGP3) : 2.51
Log Po/w (WLOGP) : 5.31
Log Po/w (MLOGP) : 2.68
Log Po/w (SILICOS-IT) : 3.01
Consensus Log Po/w : 3.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.16
Solubility : 0.187 mg/ml ; 0.000686 mol/l
Class : Soluble
Log S (Ali) : -3.13
Solubility : 0.204 mg/ml ; 0.000746 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.67
Solubility : 0.0581 mg/ml ; 0.000213 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.34

Safety of [ 1992-09-2 ]

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 [ 1992-09-2 ]

* 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 [ 1992-09-2 ]

[ 1992-09-2 ] Synthesis Path-Downstream   1~16

  • 1
  • [ 684-16-2 ]
  • [ 95-53-4 ]
  • [ 1992-09-2 ]
YieldReaction ConditionsOperation in experiment
With toluene-4-sulfonic acid; at 90℃; for 12h;Inert atmosphere; Sealed tube; To 1.00 g (1.00 mL, 9.33 mmol) of o-toluidine in a pressure tube was added 1.41 mL (1.1 eq. 10.3 mmol) of hexafluoroacetone sesquihydrate neat and 0.180 g (0.1 eq, 0.933 mmol) p-toluenylsuphonic acid. The tube was then purged with argon, sealed and heated on an oil bath overnight (12 h) at 90 C. The reaction contents were then diluted with 200 mL ethyl acetate and washed 3*150 mL NaHCO3 (sat.). The ethyl acetate phase was then washed with 50 mL brine, dried with Na2SO4, and concentrated to a solid residue. The desired product was then isolated by silica gel using hexanes/ethyl acetate and following recrystallization from 10:1 hexanes/ethyl acetate to afford of 2-(4-amino-3-methyl-phenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol as white prisms. ESI-MS (m/z): 274 [M+1]+.
  • 4
  • 3-(1,1-dimethyl-2-methylthioethylimino)-4-iodo-3H-isobenzofuran-1-one [ No CAS ]
  • [ 1992-09-2 ]
  • [ 272455-34-2 ]
  • 5
  • 3-(1,1-dimethyl-2-methylthioethylimino)-4-iodo-3H-isobenzofuran-1-one [ No CAS ]
  • [ 1992-09-2 ]
  • [ 1355338-06-5 ]
  • 6
  • [ 1992-09-2 ]
  • C29H40F6INO4Si2 [ No CAS ]
  • 7
  • [ 1992-09-2 ]
  • C29H39BrF7NO4Si2 [ No CAS ]
  • 8
  • [ 1992-09-2 ]
  • 2-(1,1,1,3,3,3-hexafluoro-2-((2-(trimethylsilyl)ethoxy)methoxy)propan-2-yl)-4-methyl-5-((2-(trimethylsilyl)ethoxy)methyl)phenanthridin-6(5H)-one [ No CAS ]
  • 9
  • [ 1992-09-2 ]
  • 8-fluoro-2-(1,1,1,3,3,3-hexafluoro-2-((2-(trimethylsilyl)ethoxy)methoxy)propan-2-yl)-4-methyl-5-((2-(trimethylsilyl)ethoxy)methyl)phenanthridin-6(5H)-one [ No CAS ]
  • 10
  • [ 1992-09-2 ]
  • 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methylphenanthridin-6(5H)-one [ No CAS ]
  • 11
  • [ 1992-09-2 ]
  • 8-fluoro-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methylphenanthridin-6(5H)-one [ No CAS ]
  • 12
  • [ 88-67-5 ]
  • [ 1992-09-2 ]
  • N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl)-2-iodobenzamide [ No CAS ]
  • 13
  • [ 394-28-5 ]
  • [ 1992-09-2 ]
  • 2-bromo-5-fluoro-N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl)benzamide [ No CAS ]
  • 14
  • [ 920-66-1 ]
  • [ 95-53-4 ]
  • [ 1992-09-2 ]
  • 15
  • 1,1,1,3,3,3-hexafluoro-2-propanone trihydrate [ No CAS ]
  • [ 95-53-4 ]
  • [ 1992-09-2 ]
YieldReaction ConditionsOperation in experiment
95% With toluene-4-sulfonic acid; In 5,5-dimethyl-1,3-cyclohexadiene; at 90 - 130℃; for 12h; Hexafluoroacetone trihydrate (4.84 g)And p-toluenesulfonic acid (0.2 g) dissolved in 10 ml of xylene,o-Methylaniline (2.14 g) was added dropwise at a temperature of 90 C.The reaction solution was stirred at a temperature of 130 C for 12 hours, and the reaction was followed by TLC.After the reaction was completed, the reaction solution was cooled to room temperature, the crystals were filtered, and the cake was washed with petroleum ether.The compound represented by the formula V of 2-(3'-methyl-4'-aminophenyl)-1,1,1,3,3,3-hexafluoro-2-propanol was obtained in an amount of about 5.16 g, yield 95%.
  • 16
  • [ 1992-09-2 ]
  • C24H25F6IN2O5S [ No CAS ]
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; ;