成人免费xx,国产又黄又湿又刺激不卡网站,成人性视频app菠萝网站,色天天天天

Home Cart 0 Sign in  

[ CAS No. 319472-78-1 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 319472-78-1
Chemical Structure| 319472-78-1
Structure of 319472-78-1 * 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 [ 319472-78-1 ]

Related Doc. of [ 319472-78-1 ]

Alternatived Products of [ 319472-78-1 ]
Product Citations

Product Details of [ 319472-78-1 ]

CAS No. :319472-78-1 MDL No. :MFCD07781613
Formula : C7H4I2N2 Boiling Point : -
Linear Structure Formula :- InChI Key :XHVJIWVECAQYNF-UHFFFAOYSA-N
M.W : 369.93 Pubchem ID :21877351
Synonyms :

Calculated chemistry of [ 319472-78-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 61.53
TPSA : 28.68 ?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) : -6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.41
Log Po/w (XLOGP3) : 2.89
Log Po/w (WLOGP) : 2.77
Log Po/w (MLOGP) : 3.17
Log Po/w (SILICOS-IT) : 3.96
Consensus Log Po/w : 2.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.56
Solubility : 0.0102 mg/ml ; 0.0000276 mol/l
Class : Moderately soluble
Log S (Ali) : -3.15
Solubility : 0.26 mg/ml ; 0.000704 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.76
Solubility : 0.00647 mg/ml ; 0.0000175 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.14

Safety of [ 319472-78-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 319472-78-1 ]

* 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 [ 319472-78-1 ]

[ 319472-78-1 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 261953-36-0 ]
  • [ 319472-78-1 ]
YieldReaction ConditionsOperation in experiment
An aqueous solution of NaHSO3 was prepared by adding 13.6 g of solid NaHSO3 into 250 mL of Dl water with strong stirring. 6-iodoindazole (30.0 g), followed by DMF (60 mL) were added to a 500 mL three-neck flask that was fitted with a mechanical stirrer, a temperature probe, and a 100 mL dropping funnel. After the stirring had begun, the flask was immersed in an ice/water bath. After 30 mintues, KOH was added in one portion, and the resulting mixture was stirred for an additional 30 minutes. A solution of 54.3g of I2 in 55 mL of DMF (total volume was 71 mL) was added to the dropping funnel and the run-in started. After 30 minutes, 42 mL of the solution had been added to the reaction mixture. The addition was stopped and an aliquot sample was taken and analyzed with HPLC (TFASH method), which indicated that there was still 6-iodoindazole present. After an additional 10 mL of the iodine/DMF solution was added, the second aliquot sample showed that all the starting 6-iodoindazle was consumed. A solution of 13.6g of NaHSO3 in Dl water was added slowly to the reaction mixture. At this stage the dark solution became a yellow suspension. After stirring for one hour, the mixture was filtered and the cake was washed with 200 mL of water and 200 mL of hexanes. The cake was sucked dry and further dried in a vacuum oven (25 inch vacuum/60C) for 18 hours to afford 38.60 g of the final product as a tan solid. 1H NMR 300MHz, DMSO ppm: 7.96 (s, 1H), 7.46 (d, J=8.4 Hz, 1 H), 7.24 (d, J=8.4 Hz, 1H), 3.33 (s, 1 H).
With iodine; potassium hydroxide; In water; N,N-dimethyl-formamide;Cooling with ice; An aqueous solution of NaHSO 3 was prepared by adding 13.6 g of solid NaHSO 3 into 250 mL of DI water with strong stirring. 6 -iodoindazole (30.0 g), followed by DMF (60 mL) were added to a 500 mL three -neck flask that was fitted with a mechanical stirrer, a temperature probe, and a 100 mL dropping funnel. After the stirring had begun, the flask was immersed in an ice/water bath. After 30 mintues, KOH was added in one portion, and the resulting mixture was stirred for an additio nal 30 minutes. A solution of 54.3g of I 2 in 55 mL of DMF (total volume was 71 mL) was added to the dropping funnel and the run -in started. After 30 minutes, 42 mL of the solution had been added to the reaction mixture. The addition was stopped and an a liquot sample was taken and analyzed with HPLC (TFASH method), which indicated that there was still 6 -iodoindazole present. After an additional 10 mL of the iodine/DMF solution was added, the second aliquot sample showed that all the starting 6 - iodoindazle was consumed. A solution of 13.6g of NaHSO 3 in DI water was added slowly to the reaction mixture. At this stage the dark solution became a yellow suspension. After stirring for one hour, the mixture was filtered and the cake was washed with 200 mL of water and 200 mL of hexanes. The cake was sucked dry and further dried in a vacuum oven (25 inch vacuum/60C) for 18 hours to afford 38.60 g of the final product as a tan solid. 1H NMR 300MHz, DMSO ppm: 7.96 (s, 1H), 7.46 (d, J=8.4 Hz, 1H), 7.24 (d, J=8.4 Hz, 1H), 3.33 (s, 1H).
Example 3 Preparation of 3,6-diodoindazole An aqueous solution of NaHSO3 was prepared by adding 13.6 g of solid NaHSO3 into 250 mL of DI water with strong stirring. 6-iodoindazole (30.0 g), followed by DMF (60 mL) were added to a 500 mL three-neck flask that was fitted with a mechanical stirrer, a temperature probe, and a 100 mL dropping funnel. After the stirring had begun, the flask was immersed in an ice/water bath. After 30 mintues, KOH was added in one portion, and the resulting mixture was stirred for an additional 30 minutes. A solution of 54.3g of 12 in 55 mL of DMF (total volume was 71 mL) was added to the dropping funnel and the run-in started. After 30 minutes, 42 mL of the solution had been added to the reaction mixture. The addition was stopped and an aliquot sample was taken and analyzed with HPLC (TFASH method), which indicated that there was still 6-iodoindazole present. After an additional 10 mL of the iodine/DMF solution was added, the second aliquot sample showed that all the starting 6-iodoindazle was consumed. A solution of 13.6g of NaHSO3 in DI water was added slowly to the reaction mixture. At this stage the dark solution became a yellow suspension. After stirring for one hour, the mixture was filtered and the cake was washed with 200 mL of water and 200 mL of hexanes. The cake was sucked dry and further dried in a vacuum oven (25 inch vacuum/60 C.) for 18 hours to afford 38.60 g of the final productproduct as a tan solid. 1H NMR 300MHz, DMSO ppm: 7.96 (s, 1H), 7.46 (d, J=8.4 Hz, 1H), 7.24 (d, J=8.4 Hz, 1H), 3.33 (s, 1H).
  • 2
  • [ 319472-78-1 ]
  • [ 20054-45-9 ]
  • [ 885126-34-1 ]
YieldReaction ConditionsOperation in experiment
With cesium hydroxide; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene;tris-(dibenzylideneacetone)dipalladium(0); In N,N-dimethyl-formamide; at 70℃; for 0.5h; <strong>[319472-78-1]3,6-diiodoindazole</strong> (250.00 g), 2-mercapto-N-methylbenzamide (118.48 g), Pd2(dba)3 (9.28 g), Xantphos (11.73 g), DMF (2.5 L, 10 mL/g), followed by CsOH were added sequentially to a 5 L four-neck flask equipped with a mechanical stirrer and a temperature probe. The reaction mixture was then stirred. The dark mixture was degassed three times by alternately connecting to house vacuum and then nitrogen. The mixture was heated to 70 C over a period of 30 minutes and maintained at the same temperature for fours, at which time HPLC of the EPO <DP n="30"/>aliquot indicated that the <strong>[319472-78-1]3,6-diiodoindazole</strong> was less than 3%. After cooling, the mixture was poured into a mixture of 7.5 L of water, 1.25 L of toluene and 1.25 L of CH2CI2 in a 22 L extractor. The mixture was allowed to stir at ambient temperature overnight. A thick precipitate formed overnight. The mixture was filtered and the cake was sucked dry. The cake was further dried at 35 C under house vacuum for six hours to afford 216 g of the final product. The mother liquor was then extracted with 1.5 L of EtOAc. After partitioning, the aqueous layer was discarded. The organic layer was washed twice each with 2 L of water and concentrated. The residue was treated with 250 mL of CH2CI2 and stored overnight. A thick precipitate formed overnight. The mixture was filtered and the cake was sucked dry. The cake was dried at 35 0C under house vacuum overnight to afford 24.71 g of the final product. The combined yield was 241 g of the final product. The material showed satisfactory purity and was used in the next step without further purification. 1H NMR 300MHz, DMSO ppm: 13.53 (s, 1 H), 8.35 (q, J=4.7 Hz, 1 H), 7.56 (s, 1H), 7.51-7.40 (m, 2H), 7.36-7.23 (m, 3H), 7.13 (dd, J=8.5, 1.3 Hz, 1H), 7.06-7.01 (m, 1 H), 2.76 (d, J=4.7 Hz, 3H).
With cesium hydroxide; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene;tris-(dibenzylideneacetone)dipalladium(0); In N,N-dimethyl-formamide; at 20 - 70℃;Inert atmosphere; <strong>[319472-78-1]3,6-diiodoindazole</strong> (250.00 g), 2 -mercapto-N-methylbenzamid e (118.48 g), Pd 2(dba)3 (9.28 g), Xantphos (11.73 g), DMF (2.5 L, 10 mL/g), followed by CSOH were added sequentially to a 5 L four-neck flask equipped with a mechanical stirrer and a temperature probe. The reaction mixture was then stirred. The dark mixt ure was degassed three times by alternately connecting to house vacuum and then nitrogen. The mixture was heated to 70 C over a period of 30 minutes and maintained at the same temperature for fours, at which time HPLC of the aliquot indicated that the 3, 6-diiodoindazole was less than 3%. After cooling, the mixture was poured into a mixture of 7.5 L of water, 1.25 L of toluene and 1.25 L of CH2Cl2 in a 22 L extractor. The mixture was allowed to stir at ambient temperature overnight. A thick precipitate formed overnight. The mixture was filtered and the cake was sucked dry. The cake was further dried at 35 C under house vacuum for six hours to afford 216 g of the final productproduct. The mother liquor was then extracted with 1.5 L of EtOAc. After partition ing, the aqueous layer was discarded. The organic layer was washed twice each with 2 L of water and concentrated. The residue was treated with 250 mL of CH 2Cl2 and stored overnight. A thick precipitate formed overnight. The mixture was filtered and the cake was sucked dry. The cake was dried at 35 C under house vacuum overnight to afford 24.71 g of the final productproduct. The combined yield was 241 g of the final productproduct. The material showed satisfactory purity and was used in the next step without furth er purification. 1H NMR 300MHz, DMSO ppm: 13.53 (s, 1H), 8.35 (q, J=4.7 Hz, 1H), 7.56 (s, 1H), 7.51 - 7.40 (m, 2H), 7.36-7.23 (m, 3H), 7.13 (dd, J=8.5, 1.3 Hz, 1 H), 7.06 -7.01 (m, 1 H), 2.76 (d, J=4.7 Hz, 3H).
With cesium hydroxide;tris-(dibenzylideneacetone)dipalladium(0); 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; In N,N-dimethyl-formamide; at 70℃; for 4.5h;Product distribution / selectivity; Example 2 Preparation of 2-(3-Iodo-1H-indazol-6-ylsulfanyl)-N-methyl-benzamide <strong>[319472-78-1]3,6-diiodoindazole</strong> (250.00 g), 2-mercapto-N-methylbenzamide (118.48 g), Pd2(dba)3 (9.28 g), Xantphos (11.73 g), DMF (2.5 L, 10 mL/g), followed by CsOH were added sequentially to a 5 L four-neck flask equipped with a mechanical stirrer and a temperature probe. The reaction mixture was then stirred. The dark mixture was degassed three times by alternately connecting to house vacuum and then nitrogen. The mixture was heated to 70 C. over a period of 30 minutes and maintained at the same temperature for fours, at which time HPLC of the aliquot indicated that the <strong>[319472-78-1]3,6-diiodoindazole</strong> was less than 3%. After cooling, the mixture was poured into a mixture of 7.5 L of water, 1.25 L of toluene and 1.25 L of CH2Cl2 in a 22 L extractor. The mixture was allowed to stir at ambient temperature overnight. A thick precipitate formed overnight. The mixture was filtered and the cake was sucked dry. The cake was further dried at 35 C. under house vacuum for six hours to afford 216 g of the final productproduct. The mother liquor was then extracted with 1.5 L of EtOAc. After partitioning, the aqueous layer was discarded. The organic layer was washed twice each with 2 L of water and concentrated. The residue was treated with 250 mL of CH2Cl2 and stored overnight. A thick precipitate formed overnight. The mixture was filtered and the cake was sucked dry. The cake was dried at 35 C. under house vacuum overnight to afford 24.71 g of the final productproduct. The combined yield was 241 g of the final productproduct. The material showed satisfactory purity and was used in the next step without further purification. 1H NMR 300 MHz, DMSO ppm: 13.53 (s, 1H), 8.35 (q, J=4.7 Hz, 1H), 7.56 (s, 1H), 7.51-7.40 (m, 2H), 7.36-7.23 (m, 3H), 7.13 (dd, J=8.5, 1.3 Hz, 1H), 7.06-7.01 (m, 1H), 2.76 (d, J=4.7 Hz, 3H).
Recommend Products
Same Skeleton Products

Technical Information

Historical Records

Related Parent Nucleus of
[ 319472-78-1 ]

Indazoles

Chemical Structure| 66607-27-0

[ 66607-27-0 ]

3-Iodo-1H-indazole

Similarity: 0.90

Chemical Structure| 847906-27-8

[ 847906-27-8 ]

3-Iodo-7-methyl-1H-indazole

Similarity: 0.85

Chemical Structure| 52088-10-5

[ 52088-10-5 ]

3-Iodo-1-methyl-1H-indazole

Similarity: 0.80

Chemical Structure| 459133-66-5

[ 459133-66-5 ]

5-Bromo-3-iodo-1H-indazole

Similarity: 0.79

Chemical Structure| 1214899-83-8

[ 1214899-83-8 ]

6-Iodo-1-methyl-1H-indazole

Similarity: 0.76

; ;