Home Cart 0 Sign in  
X

[ CAS No. 202270-41-5 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 202270-41-5
Chemical Structure| 202270-41-5
Chemical Structure| 202270-41-5
Structure of 202270-41-5 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 202270-41-5 ]

Related Doc. of [ 202270-41-5 ]

Alternatived Products of [ 202270-41-5 ]

Product Details of [ 202270-41-5 ]

CAS No. :202270-41-5 MDL No. :MFCD13172937
Formula : C9H8F3NO Boiling Point : -
Linear Structure Formula :- InChI Key :OCBFFMSUNUNWSK-UHFFFAOYSA-N
M.W :203.16 Pubchem ID :23283839
Synonyms :

Calculated chemistry of [ 202270-41-5 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.13
TPSA : 29.1 Ų

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) : -5.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.86
Log Po/w (XLOGP3) : 3.26
Log Po/w (WLOGP) : 3.54
Log Po/w (MLOGP) : 1.89
Log Po/w (SILICOS-IT) : 2.42
Consensus Log Po/w : 2.59

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.27
Solubility : 0.108 mg/ml ; 0.000534 mol/l
Class : Soluble
Log S (Ali) : -3.55
Solubility : 0.0579 mg/ml ; 0.000285 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.68
Solubility : 0.0427 mg/ml ; 0.00021 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.26

Safety of [ 202270-41-5 ]

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 [ 202270-41-5 ]

* 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 [ 202270-41-5 ]
  • Downstream synthetic route of [ 202270-41-5 ]

[ 202270-41-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 10328-92-4 ]
  • [ 81290-20-2 ]
  • [ 202270-41-5 ]
  • [ 168704-83-4 ]
YieldReaction ConditionsOperation in experiment
87% With potassium fluoride; tetrabutylammomium bromide In N,N-dimethyl-formamide at 0 - 20℃; Inert atmosphere General procedure: To a solution of the corresponding 1-alkyl-2H-3,1-benzoxazine-2,4(1H)-dione (N-alkylisatoic anhydride) 1a–d (10 mmol), KF (174 mg, 3 mmol) and TBAB (967 mg, 3 mmol) in dry DMF (20 ml) was added trimethyl(trifluoromethyl)silane (1.85 g, 13 mmol) dropwise at 0 8C under argon. After completion of addition, the reaction mixture was allowed to warm to rt and stirred for 5 h. The reaction was quenched with 5percent aq HCl solution (10 ml) at 0 8C, allowed to warm to rt, and stirred for 0.5 h. To the reaction mixture was added 10percent aq Na2CO3 solution (50 ml) with vigorous stirring, and stirring was continued for 1 h at rt. The resulting emulsion was extracted with hexanes (60 ml 3). The organic layer was separated, washed with brine (30 ml 2), dried over anhydrous MgSO4, and concentrated under reduced pressure.
Reference: [1] Journal of Fluorine Chemistry, 2012, vol. 143, p. 272 - 280,9
  • 2
  • [ 10328-92-4 ]
  • [ 81290-20-2 ]
  • [ 202270-41-5 ]
YieldReaction ConditionsOperation in experiment
61% With tetrabutyl ammonium fluoride In tetrahydrofuran at 0 - 20℃; for 20 h; Inert atmosphere To a solution of 1-methyl-2H-3,1-benzoxazine-2,4(1H)-dione 1a (0.61 g, 3.45 mmol) and trimethyl(trifluoromethyl)silane (638 mg, 4.49 mmol) in dry THF (15 ml) was added TBAF (1M in THF; 0.52 ml, 0.52 mmol) dropwise at 0 8C under argon. After completion of addition, the reaction mixture was allowed to warm to rt and stirred for 24 h. The reaction was quenched with 5percent aq HCl solution (10 ml) at 0 8C, allowed to warm to rt, and stirred 0.5 h.To the reaction mixture was added 10percent aq Na2CO3 solution (50 ml) under vigorous stirring, and stirring was continued for 1 h at rt. The resulting solution was extracted with hexanes (60 ml 3). The organic layer was washed with brine (30 ml 2), dried over anhydrous MgSO4, and concentrated under reduced pressure
Reference: [1] Journal of Fluorine Chemistry, 2012, vol. 143, p. 272 - 280,9
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 202270-41-5 ]

Ketones

Chemical Structure| 132719-10-9

[ 132719-10-9 ]

3',5'-Dimethyl-2,2,2-trifluoroacetophenone

Similarity: 0.71

Chemical Structure| 155628-01-6

[ 155628-01-6 ]

1-(3-Ethylphenyl)-2,2,2-trifluoroethanone

Similarity: 0.71

Chemical Structure| 434-45-7

[ 434-45-7 ]

2,2,2-Trifluoroacetophenone

Similarity: 0.71