天堂网亚洲,天天操天天搞,91视频高清,菠萝蜜视频在线观看入口,美女视频性感美女视频,95丝袜美女视频国产,超高清美女视频图片

Home Cart 0 Sign in  

[ CAS No. 22864-65-9 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 22864-65-9
Chemical Structure| 22864-65-9
Structure of 22864-65-9 * Storage: {[proInfo.prStorage]}

Please Login or Create an Account to: See VIP prices and availability

Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

* Shipping: {[proInfo.prShipping]}

Quality Control of [ 22864-65-9 ]

Related Doc. of [ 22864-65-9 ]

Alternatived Products of [ 22864-65-9 ]
Product Citations

Product Details of [ 22864-65-9 ]

CAS No. :22864-65-9 MDL No. :MFCD07369717
Formula : C8H8F3N Boiling Point : -
Linear Structure Formula :- InChI Key :UTUYWZJPVLDHJJ-UHFFFAOYSA-N
M.W : 175.15 Pubchem ID :15099755
Synonyms :

Calculated chemistry of [ 22864-65-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.75
TPSA : 12.03 ?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) : -5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.9
Log Po/w (XLOGP3) : 2.67
Log Po/w (WLOGP) : 3.71
Log Po/w (MLOGP) : 2.88
Log Po/w (SILICOS-IT) : 2.51
Consensus Log Po/w : 2.73

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.85
Solubility : 0.25 mg/ml ; 0.00143 mol/l
Class : Soluble
Log S (Ali) : -2.57
Solubility : 0.467 mg/ml ; 0.00266 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.72
Solubility : 0.0335 mg/ml ; 0.000191 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 22864-65-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H317 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 22864-65-9 ]

* 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.

  • Downstream synthetic route of [ 22864-65-9 ]

[ 22864-65-9 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 22864-65-9 ]
  • [ 248282-13-5 ]
  • [ 254964-60-8 ]
  • 2
  • [ 22864-65-9 ]
  • [ 248282-18-0 ]
  • [ 254964-60-8 ]
YieldReaction ConditionsOperation in experiment
65% With thionyl chloride; triethylamine; In dichloromethane; EXAMPLE 8 N-Methyl-N-(4-trifluoromethyl-phenyl)-1,2-dihydro-4-hydroxy-5-methoxy-1-methyl-2-oxo-quinoline-3-carboxamide (Method B) To an ice-cold solution of 1,2-dihydro-4-hydroxy-5-methoxy-1-methyl-2-oxo-quinoline-3-carboxylic acid (8 g, 0.032 mol), triethylamine (15.5 ml, 0.11 mol) and 4-trifluoromethyl-N-methylaniline (6.1 g, 0.035 mol) in 150 ml of methylene chloride was added dropwise during 0.5 hours a solution of thionyl chloride (3.0 ml, 0.042 mol) in 10 ml of methylene chloride. The stirring was continued at 4° C. for 4 hours. The solution was diluted with 10 ml of methylene chloride, washed with cold 1 M sulphuric acid and then extracted with 1 M sodium hydroxide. The pH of the aqueous phase was adjusted to 8-8.5, clarified by filtration and then acidified with hydrochloric acid to pH 4. On standing a crystalline precipitate was formed which was filtered off, washed with water and dried to give the title compound (8.5 g) yield 65percent. 1H NMR (CDCl3) delta 3.48 (3H, s), 3.54 (3H, s), 4.06 (3H, s), 6.70 (1H, d), 6.94 (1H, d), 7.46 (1H, t), 7.50 (4H, broad signal). 13C NMR (CDCl3) delta 29.8 (CH3), 36.9 (CH3), 56.9 (CH3), 103.5 (CH), 104.2 (C), 108.7 (CH), 109.5 (C), 117.3+121.7+126.0+130.3 (C), 125.8+125.9+125.9+126.0 (CH), 126.3 (CH), 127.9+128.4+128.9+129.4 (C), 131.8 (CH), 141.4 (C), 146.7 (C), 157.2 (C), 158.0 (C), 160.3 (C), 165.0 (C); some peaks are multiplets due to F-coupling. ESI MS/MS [M+H]+ 407, fragment 232.
65% With thionyl chloride; triethylamine; In dichloromethane; at 0 - 4℃; for 4.5h; To an ice-cold solution of 1,2-dihydro-4-hydroxy-5-methoxy-1-methyl-2-oxo-quinoline-3-carboxylic acid (8 g, 0.032 mol), triethylamine (15.5 ml, 0.11 mol) and 4-trifluoromethyl-N-methylaniline (6.1 g, 0.035 mol) in 150 ml of methylene chloride was added dropwise during 0.5 hours a solution of thionyl chloride (3.0 ml, 0.042 mol) in 10 ml of methylene chloride. The stirring was continued at 4°C for 4 hours. The solution was diluted with 10 ml of methylene chloride, washed with cold 1 M sulphuric acid and then extracted with 1 M sodium hydroxide. The pH of the aqueous phase was adjusted to 8-8.5, clarified by filtration and then acidified with hydrochloric acid to pH 4. On standing a crystalline precipitate was formed which was filtered off, washed with water and dried to give the title compound (8.5 g) yield 65 percent. 1H NMR (CDCl3) delta 3.48 (3H, s), 3.54 (3H, s), 4,06 (3H, s), 6.70 (1H, d), 6.94 (1H, d), 7.46 (1H, t), 7.50 (4H, broad signal). 13C NMR (CDCl3) delta 29.8 (CH3), 36.9 (CH3), 56.9 (CH3), 103.5 (CH), 104.2 (C), 108.7 (CH), 109.5 (C), 117.3+121.7+126.0+130.3 (C), 125.8+125.9+125.9+126.0 (CH), 126.3 (CH), 127.9+128.4+128.9+129.4 (C), 131.8 (CH), 141.4 (C), 146.7 (C), 157.2 (C), 158.0 (C), 160.3 (C), 165,0 (C); some peaks are multiplets due to F-coupling. ESI MS/MS [M+H]+ 407, fragment 232.
  • 3
  • [ 464213-93-2 ]
  • [ 22864-65-9 ]
  • [ 37091-73-9 ]
  • N-methyl-N-[5-(5,6-dimethoxy-3-methyl-1,4-benzoquinon-2-yl)methyl-2-acetoxybenzoyl]-4-trifluoromethylaniline [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylamine; In dichloromethane; Example 212 N-Methyl-N-[5-(5,6-dimethoxy-3-methyl-1,4-benzoquinon-2-yl)methyl-2-acetoxybenzoyl]-4-trifluoromethylaniline N-Methyl-4-trifluoromethylaniline (0.200 g, 1.143 mmol), triethylamine (0.116 g, 1.143 mmol) and <strong>[37091-73-9]2-chloro-1,3-dimethylimidazolinium chloride</strong> (0.193 g, 1.143 mmol) were added to a methylene chloride solution (100 ml) of 5-(5,6-dimethoxy-3-methyl-1,4-benzoquinon-2-yl)methyl-2-acetoxybenzoic acid (0.285 g, 0.762 mmol) and the resulting solution was stirred at room temperature for 12 hours. The reaction solution was poured into ice water and then extracted with methylene chloride. The extract was washed with water and then dried, and the solvent was removed by distillation. The obtained residue was purified by preparative thin-layer chromatography (chloroform: methanol = 10:1) to obtain the titled compound (0.140 g, 0.263 mmol, 35percent).
  • 4
  • [ 1354639-61-4 ]
  • [ 22864-65-9 ]
  • [ 254964-60-8 ]
YieldReaction ConditionsOperation in experiment
99% In octane; for 2.0h;Reflux; Molecular sieve;Product distribution / selectivity; A mixture of 11 (5.00 g, 18.9 mmol), N-methyl-p-trifluoromethylaniline (5.13 g, 28.4 mmol) and n-octane (200 mL) were refluxed in a Soxhlet extraction apparatus containing 4A molecular sieves (22.9 g) for 2 hours. After cooling the mixture the product was isolated as above to furnish 7.6 g (99 percent) of 4-hydroxy-5-methoxy-N,l-dimethyl-2-oxo-N-[(4- trifluoromethyl)phenyl] - 1 ,2-dihydroquino line-3 -carboxamide (C) . 1 H-NMR analysis on the isolated product revealed no impurities other than 1 molpercent remaining ester 11. 1 H-NMR (CDCI3) 9.9 (s, 1H), 7.50 (bs, 4H), 7.46 (t, 1H), 6.94 (d, 1H), 6.70 (d, 1H), 4.06 (s, 3H), 3.54 (s, 3H), 3.48 (s, 3H). When the same reaction was performed by the traditional distillation from n-octane (Entry 26) during 2 hours according to prior art US patent No. 6,875,869 the product was isolated in 94 percent yield and determined by 1H-NMR analysis to consist of a mixture of compound C (96 molpercent) and the starting material 11 (4 molpercent).
Recommend Products
Same Skeleton Products

Technical Information

Historical Records

Pharmaceutical Intermediates of
[ 22864-65-9 ]

Tasquinimod Related Intermediates

Chemical Structure| 1897-52-5

[ 1897-52-5 ]

2,6-Difluorobenzonitrile

Related Functional Groups of
[ 22864-65-9 ]

Fluorinated Building Blocks

Chemical Structure| 2026-70-2

[ 2026-70-2 ]

N-Methyl-3-(trifluoromethyl)aniline

Similarity: 1.00

Chemical Structure| 101-23-5

[ 101-23-5 ]

N-Phenyl-3-(trifluoromethyl)aniline

Similarity: 0.95

Chemical Structure| 455-14-1

[ 455-14-1 ]

4-(Trifluoromethyl)aniline

Similarity: 0.90

Chemical Structure| 100846-24-0

[ 100846-24-0 ]

5-(Trifluoromethyl)indole

Similarity: 0.89

Chemical Structure| 13544-43-9

[ 13544-43-9 ]

6-(Trifluoromethyl)-1H-indole

Similarity: 0.89

Aryls

Chemical Structure| 2026-70-2

[ 2026-70-2 ]

N-Methyl-3-(trifluoromethyl)aniline

Similarity: 1.00

Chemical Structure| 101-23-5

[ 101-23-5 ]

N-Phenyl-3-(trifluoromethyl)aniline

Similarity: 0.95

Chemical Structure| 455-14-1

[ 455-14-1 ]

4-(Trifluoromethyl)aniline

Similarity: 0.90

Chemical Structure| 96100-12-8

[ 96100-12-8 ]

3-Amino-5-methylbenzotrifluoride

Similarity: 0.88

Chemical Structure| 328-74-5

[ 328-74-5 ]

3,5-Di(trifluoromethyl)aniline

Similarity: 0.88

Amines

Chemical Structure| 2026-70-2

[ 2026-70-2 ]

N-Methyl-3-(trifluoromethyl)aniline

Similarity: 1.00

Chemical Structure| 101-23-5

[ 101-23-5 ]

N-Phenyl-3-(trifluoromethyl)aniline

Similarity: 0.95

Chemical Structure| 455-14-1

[ 455-14-1 ]

4-(Trifluoromethyl)aniline

Similarity: 0.90

Chemical Structure| 96100-12-8

[ 96100-12-8 ]

3-Amino-5-methylbenzotrifluoride

Similarity: 0.88

Chemical Structure| 328-74-5

[ 328-74-5 ]

3,5-Di(trifluoromethyl)aniline

Similarity: 0.88

Trifluoromethyls

Chemical Structure| 2026-70-2

[ 2026-70-2 ]

N-Methyl-3-(trifluoromethyl)aniline

Similarity: 1.00

Chemical Structure| 101-23-5

[ 101-23-5 ]

N-Phenyl-3-(trifluoromethyl)aniline

Similarity: 0.95

Chemical Structure| 455-14-1

[ 455-14-1 ]

4-(Trifluoromethyl)aniline

Similarity: 0.90

Chemical Structure| 100846-24-0

[ 100846-24-0 ]

5-(Trifluoromethyl)indole

Similarity: 0.89

Chemical Structure| 13544-43-9

[ 13544-43-9 ]

6-(Trifluoromethyl)-1H-indole

Similarity: 0.89

; ;