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. 58481-11-1 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 58481-11-1
Chemical Structure| 58481-11-1
Structure of 58481-11-1 * 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 [ 58481-11-1 ]

Related Doc. of [ 58481-11-1 ]

Alternatived Products of [ 58481-11-1 ]
Product Citations

Product Details of [ 58481-11-1 ]

CAS No. :58481-11-1 MDL No. :MFCD01765409
Formula : C7H6ClNO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :KKOUHTMLFUAAGG-UHFFFAOYSA-N
M.W : 171.58 Pubchem ID :2736842
Synonyms :

Calculated chemistry of [ 58481-11-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.53
TPSA : 39.19 ?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) : -6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.87
Log Po/w (XLOGP3) : 1.43
Log Po/w (WLOGP) : 1.52
Log Po/w (MLOGP) : 0.93
Log Po/w (SILICOS-IT) : 1.83
Consensus Log Po/w : 1.52

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.08
Solubility : 1.44 mg/ml ; 0.00839 mol/l
Class : Soluble
Log S (Ali) : -1.86
Solubility : 2.38 mg/ml ; 0.0139 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.71
Solubility : 0.333 mg/ml ; 0.00194 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.6

Safety of [ 58481-11-1 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 58481-11-1 ]

* 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 [ 58481-11-1 ]

[ 58481-11-1 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 7584-05-6 ]
  • [ 58481-11-1 ]
  • [ 1071017-80-5 ]
  • [ 1071017-84-9 ]
YieldReaction ConditionsOperation in experiment
With sodium hydride; In 1,2-dimethoxyethane; at 95℃; Example 18; A. 3-[2-(2-chloropyridin-4-yl)-2-oxoethyl]isonicotinonitrile and 3-[2-(2-methoxypyridin- 4-yl)-2-oxoethyl]isonicotinonitrile.; In a three-necked round-bottomed flask equipped with a reflux cooler, 60 % NaH in mineral oil (1.35 g, 33.9 mmol) is added to DME (70 ml_). The suspension is heated to 95 0C and a solution of <strong>[7584-05-6]3-methylisonicotinonitrile</strong> (1.00 g, 8.47 mmol) and 2-chloroisonicotinic acid methyl ester (2.18 g, 12.71 mmol) in DME (15 mL) is added. The resulting reaction mixture is stirred overnight at 95 0C. After cooling down to room temperature the reaction mixture is partitioned between EtOAc and water. The aqueous phase is extracted with EtOAc and the combined organic layers are dried over Na2SO4, filtered and concentrated in vacuo to afford <n="182"/>a 1 : 2 mixture of 3-[2-(2-chloropyridin-4-yl)-2-oxoethyl]isonicotinonitrile and 3-[2-(2- methoxypyridin-4-yl)-2-oxoethyl]isonicotinonitrile as a brown solid (2.25 g, 8.47 mmol, 100%). 3-[2-(2-chloropyridin-4-yl)-2-oxoethyl]isonicotinonitrile: MS (ES+): 258 (M(C13H8CIN3OHH)+; 3-[2-(2-methoxy-pyridin-4-yl)-2-oxo-ethyl]-isonicotinonitrile: MS (ES+): 254 (M(C14H11N3O2HH)+ .
With sodium hydride; In 1,2-dimethoxyethane; at 95℃; 3-[2-(2-chloro-pyridin-4-yl)-2-oxo-ethyl]-isonicotinonitrile and 3-[2-(2-methoxy-pyridin-4-yl)-2- oxo-ethyl]-isonicotinonitrile; In a three-necked round-bottomed flask equipped with a reflux cooler, 60 % NaH in mineral oil (1.35 g, 33.9 mmol) is added to DME (70 ml_). The suspension is heated to 95 0C and a solution of <strong>[7584-05-6]3-methyl-isonicotinonitrile</strong> (1.00 g, 8.47 mmol) and 2-chloro-isonicotinic acid methyl ester (2.18 g, 12.71 mmol) in DME (15 ml_) is added. The resulting reaction mixture is stirred overnight at 95 0C. After cooling down to room temperature the reaction mixture is partitioned between EtOAc and water. The aqueous phase is extracted with EtOAc and the combined organic layers are dried over Na2SO4, filtered and concentrated in vacuo to afford a 1 : 2 mixture of 3-[2-(2-chloro-pyridin-4-yl)-2-oxo-ethyl]-isonicotinonitrile and 3-[2-(2- methoxy-pyridin-4-yl)-2-oxo-ethyl]-isonicotinonitrile as a brown solid (2.25 g, 8.47 mmol, 100%). 3-[2-(2-chloro-pyridin-4-yl)-2-oxo-ethyl]-isonicotinonitrile: MS (ES+): 258 (M(C13H8CIN3O)H-H)+; 3-[2-(2-methoxy-pyridin-4-yl)-2-oxo-ethyl]-isonicotinonitrile: MS (ES+): 254 (M(C14H11N3O2)H-H)+ .
  • 2
  • [ 858121-94-5 ]
  • [ 58481-11-1 ]
  • [ 1251844-48-0 ]
YieldReaction ConditionsOperation in experiment
Zinc powder (1.43 g, 21.87 mmol) was added to a dried flask and was heated at 70 C. under vacuum for 30 minutes. Dry DMA (29 mL) and iodine (0.092 g, 0.37 mmol) were added and the mixture was heated at 70 C. until the red-brown colour had disappeared (approx. 5 minutes). 4-(Bromomethyl)-1,1-difluorocyclohexane (3.1 g, 14.55 mmol) was added and heating was continued for ca. 42 h. The resulting solution was used in the next transformation. To methyl-2-chloroisonicotinate (1.664 g, 9.7 mmol) and bis(tri-tert-butylphosphine)palladium(0) (198 mg, 0.38 mmol) under nitrogen was added tetrahydrofuran (10 mL). To the resulting solution was added freshly prepared ((4,4-difluorocyclohexyl)methyl)zinc(II) bromide (14.55 mmol, 0.5 M in 29 mL DMA) and the resulting brown mixture heated to 60 C. for 4 h. The reaction mixture was diluted with ethyl acetate and washed with satd NaHCO3 (2 times), satd NH4Cl and brine. The organic layer was dried over MgSO4, filtered and evaporated. The residue was dissolved in DCM and added onto an SCX-2 cation exchange column. The column was washed with DCM, MeOH and then eluted with NH3/MeOH. The NH3/MeOH layer was evaporated leaving methyl 2-((4,4-difluorocyclohexyl)methyl)isonicotinate (2 g, 67%) as a yellow oil. 1H NMR (400 MHz, cdcl3) delta 1.30-1.46 (m, 2H), 1.58-1.79 (m, 4H), 1.87-2.14 (m, 3H), 2.82 (d, 2H), 3.96 (s, 3H), 7.65-7.73 (m, 2H), 8.70 (d, 1H). MS m/z 270 (M+H)+
Recommend Products
Same Skeleton Products

Technical Information

Historical Records

Related Functional Groups of
[ 58481-11-1 ]

Chlorides

Chemical Structure| 3998-88-7

[ 3998-88-7 ]

Ethyl 2-chloro-6-methylisonicotinate

Similarity: 0.91

Chemical Structure| 787596-41-2

[ 787596-41-2 ]

Methyl 2-chloro-3-methylisonicotinate

Similarity: 0.91

Chemical Structure| 1073182-59-8

[ 1073182-59-8 ]

Methyl 5-amino-2-chloroisonicotinate

Similarity: 0.91

Chemical Structure| 42521-09-5

[ 42521-09-5 ]

Methyl 2,6-dichloroisonicotinate

Similarity: 0.89

Chemical Structure| 623585-74-0

[ 623585-74-0 ]

Methyl 2,5-dichloroisonicotinate

Similarity: 0.88

Esters

Chemical Structure| 3998-88-7

[ 3998-88-7 ]

Ethyl 2-chloro-6-methylisonicotinate

Similarity: 0.91

Chemical Structure| 787596-41-2

[ 787596-41-2 ]

Methyl 2-chloro-3-methylisonicotinate

Similarity: 0.91

Chemical Structure| 1073182-59-8

[ 1073182-59-8 ]

Methyl 5-amino-2-chloroisonicotinate

Similarity: 0.91

Chemical Structure| 42521-09-5

[ 42521-09-5 ]

Methyl 2,6-dichloroisonicotinate

Similarity: 0.89

Chemical Structure| 623585-74-0

[ 623585-74-0 ]

Methyl 2,5-dichloroisonicotinate

Similarity: 0.88

Related Parent Nucleus of
[ 58481-11-1 ]

Pyridines

Chemical Structure| 3998-88-7

[ 3998-88-7 ]

Ethyl 2-chloro-6-methylisonicotinate

Similarity: 0.91

Chemical Structure| 787596-41-2

[ 787596-41-2 ]

Methyl 2-chloro-3-methylisonicotinate

Similarity: 0.91

Chemical Structure| 1073182-59-8

[ 1073182-59-8 ]

Methyl 5-amino-2-chloroisonicotinate

Similarity: 0.91

Chemical Structure| 42521-09-5

[ 42521-09-5 ]

Methyl 2,6-dichloroisonicotinate

Similarity: 0.89

Chemical Structure| 623585-74-0

[ 623585-74-0 ]

Methyl 2,5-dichloroisonicotinate

Similarity: 0.88

; ;