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. 13195-50-1 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 13195-50-1
Chemical Structure| 13195-50-1
Structure of 13195-50-1 * 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 [ 13195-50-1 ]

Related Doc. of [ 13195-50-1 ]

Alternatived Products of [ 13195-50-1 ]
Product Citations

Product Details of [ 13195-50-1 ]

CAS No. :13195-50-1 MDL No. :MFCD00022493
Formula : C4H2BrNO2S Boiling Point : -
Linear Structure Formula :- InChI Key :ZPNFMDYBAQDFDY-UHFFFAOYSA-N
M.W : 208.03 Pubchem ID :83222
Synonyms :

Calculated chemistry of [ 13195-50-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.84
TPSA : 74.06 ?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) : -5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.5
Log Po/w (XLOGP3) : 2.79
Log Po/w (WLOGP) : 2.42
Log Po/w (MLOGP) : 1.39
Log Po/w (SILICOS-IT) : 1.21
Consensus Log Po/w : 1.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.23
Solubility : 0.122 mg/ml ; 0.000585 mol/l
Class : Soluble
Log S (Ali) : -4.0
Solubility : 0.0207 mg/ml ; 0.0000996 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -1.91
Solubility : 2.58 mg/ml ; 0.0124 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.64

Safety of [ 13195-50-1 ]

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

Application In Synthesis of [ 13195-50-1 ]

* 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 [ 13195-50-1 ]

[ 13195-50-1 ] Synthesis Path-Downstream   1~21

  • 1
  • [ 110-89-4 ]
  • [ 4298-52-6 ]
  • [ 13195-50-1 ]
  • 1-[2-(5-nitrothien-2-yl)-1-(thien-2-yl)vinyl]piperidine [ No CAS ]
  • 2
  • [ 878886-76-1 ]
  • [ 13195-50-1 ]
  • 2-(5-methoxythien-2-ylethynyl)-5-nitrothiophene [ No CAS ]
  • 3
  • [ 878886-78-3 ]
  • [ 13195-50-1 ]
  • 2-(5-methoxythien-2-ylethynyl)-5-(5-nitrothienylethynyl)thiophene [ No CAS ]
  • 4
  • [ 878886-80-7 ]
  • [ 13195-50-1 ]
  • C23H11NO3S4 [ No CAS ]
  • 5
  • [ 878886-82-9 ]
  • [ 13195-50-1 ]
  • C29H13NO3S5 [ No CAS ]
  • 6
  • [ 878886-84-1 ]
  • [ 13195-50-1 ]
  • C35H15NO3S6 [ No CAS ]
  • 7
  • [ 13195-50-1 ]
  • [ 171290-94-1 ]
  • [ 450358-65-3 ]
  • dimethyl 2,2'-[2-(2-methoxy-2-oxoethoxy)-4-(5''-nitro-2,2';5',2''-terthien-5-yl)phenyl]imino}diacetate [ No CAS ]
  • 8
  • [ 13195-50-1 ]
  • [ 492-97-7 ]
  • [ 122845-17-4 ]
  • 9
  • [ 13195-50-1 ]
  • [ 100-67-4 ]
  • [ 190966-67-7 ]
  • 10
  • [ 888504-62-9 ]
  • [ 13195-50-1 ]
  • 2-[5-(butylthio)thien-2-ylethynyl]-5-nitrothiophene [ No CAS ]
  • 11
  • [ 888504-75-4 ]
  • [ 13195-50-1 ]
  • 2-[5-(dodecylthio)thien-2-ylethynyl]-5-nitrothiophene [ No CAS ]
  • 12
  • [ 892878-83-0 ]
  • [ 13195-50-1 ]
  • [ 892878-91-0 ]
  • 13
  • [ 892878-82-9 ]
  • [ 13195-50-1 ]
  • [ 892878-86-3 ]
  • 14
  • [ 888504-66-3 ]
  • [ 13195-50-1 ]
  • C28H31NO2S4 [ No CAS ]
  • 15
  • [ 888504-69-6 ]
  • [ 13195-50-1 ]
  • C34H33NO2S5 [ No CAS ]
  • 16
  • [ 888504-72-1 ]
  • [ 13195-50-1 ]
  • C40H35NO2S6 [ No CAS ]
  • 17
  • [ 13195-50-1 ]
  • (5-formylthiophen-2-yl)boronic acid [ No CAS ]
  • [ 34683-86-8 ]
  • 18
  • [ 13195-50-1 ]
  • [ 59016-93-2 ]
  • [ 1198096-24-0 ]
YieldReaction ConditionsOperation in experiment
With potassium acetate;(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In N,N-dimethyl-formamide; at 20 - 60℃; for 2h; A solution of compound 52ii (100 mg, 0.48 mmol), 52iii (73 mg, 0.48 mmol), and KOAc (190 mg, 1.92 mmol) in DMF (5 ml) was degassed thrice and PdCl2(drhopf) (36 mg, 0.048 mmol) added to it at rt under an argon atmosphere. The reaction mixture was heated at 6O0C for two hours, diluted with ethyl acetate (EA) and washed with brine. The organic layer was dried, concentrated, and the residue separated by column chromatography on silica gel employing as eluent EA/Hex (0 - 80percent) to yield 52i.
  • 19
  • [ 13195-50-1 ]
  • [ 10602-04-7 ]
  • C13H9NO3S [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylamine;(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; copper(l) iodide; In N,N-dimethyl-formamide; at 20 - 60℃; for 2h; A solution of compound 59ii (200 mg, 0.96 mmol) and 59iii (127 mg, 0.96 mmol) in DMF (3 ml) was degassed thrice and PdCl2(dppf) (50 mg, 0.07 mmol) was added to it, EPO <DP n="135"/>followed by CuI (8.5 mg, 0.043 mmol) and TEA (0.27 ml, 1.92 mmol), at rt, under argon atmosphere and the reaction mixture was heated at 60 0C for two hours. The reaction mixture was diluted with EA, washed with brine, the organic layer separated, dried, and concentrated to yield a residue which was separated by column chromatography on silica gel employing as eluent EA\\Hex (0-70percent) to yield compound 5Si.
  • 20
  • [ 13195-50-1 ]
  • [ 791594-90-6 ]
  • [ 959393-25-0 ]
YieldReaction ConditionsOperation in experiment
With potassium fluoride;tetrakis(triphenylphosphine) palladium(0); In 1,2-dimethoxyethane; ethanol; water; toluene; at 90℃; Example 6B methyl flJR,2i')-2-f4-(5-ni<tauothien-2-yl')benzoyl]cvclopentanecarboxylate To an ambient slupiy of 6A (270 rng, 0.75 mmol), 2-brorno-5-nittauo-thiophene (156 mg, 0.75 mmol) and potassium fluoride (130 mg, 2,24 mmol) in dimethyoxyethane/toluene/ethanol/HiO (10/1/6/3 ratio, 3 mL) was added palladium tettauakis(triphenylphosphipie) (10 mg, 0 0086 mmol) in a single portion The reaction was heated at 90 0C overnight, cooled Io room iemperatipie, filtered through celite, washed with ethyl acetate, concent. aled and puiified by flash chromatography on SiO? column (0 - 5percent ethyl acetate in hexanes) to provide the title compound as yellow solid 1H NMR (500 MHz, DMSO-d6) delta ppm 1 .54-1 87 (m, 4H), 1 99-2 20 (m, 2H), 3 30 (m, IH), 3.57 (s, 3H), 4. 12 (m, 1 H), 7 ,84 (d, ./ = 4.27 Hz, 1 H), 8 ,01 (d, J = 8.54 Hz, 2H), 8 10 (d, J = 8 54 Hz, 2H), 8 23 (d, J = 427 Hz, IH); MS (DCl/NHj) m/z 360 [M+I-lf
  • 21
  • [ 13195-50-1 ]
  • [ 910251-11-5 ]
  • [ 910251-46-6 ]
YieldReaction ConditionsOperation in experiment
11% With caesium carbonate;palladium diacetate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; In 1,4-dioxane; water; at 100℃; for 6h; A mixture of potassium methoxymethyl trifluoroborate (33 mg, 0.22 mmol), <strong>[13195-50-1]2-bromo-5-nitrothiophene</strong> (30 mg, 0.14 mmol), 1,4-dioxane (1.5 ml), water (0.15 ml), cesium carbonate (235 mg, 0.72 mmol) , palladium (II) acetate (3.2 mg, 0.014 mmol), and 2,2'-bis(diphenylphosphino)-1,1'-binaphthyl (9.0mg, 0.014 mmol) was stirred at 100C (external temperature) for 6 hours. After the reaction mixture was cooled at room temperature, water and ethyl acetate were added to the mixture, followed by filtration using Celite. The organic layer was washed with an aqueous saturated sodium chloride solution, and the solvent was distilled off under reduced pressure. The residue was purified by NH silica gel column chromatography (heptane:ethyl acetate=3:1) to obtain the title compound (2.7 mg, 0.016 mmol, 11%). 1H-NMR Spectrum (CD3OD) delta (ppm): 3.43 (3H, s), 4.65 (2H, d, J=0.9 Hz), 7.04 (1H, dt, J=4.2, 0.9 Hz), 7.89(1H, d, J=4.2 Hz).
Recommend Products
Same Skeleton Products

Technical Information

Historical Records

Related Functional Groups of
[ 13195-50-1 ]

Bromides

Chemical Structure| 85598-49-8

[ 85598-49-8 ]

4-Bromo-2-nitrothiophene

Similarity: 0.73

Chemical Structure| 24430-27-1

[ 24430-27-1 ]

3-Bromo-2-nitrothiophene

Similarity: 0.69

Chemical Structure| 166887-84-9

[ 166887-84-9 ]

2-(Bromomethyl)-5-nitrothiophene

Similarity: 0.65

Chemical Structure| 68236-26-0

[ 68236-26-0 ]

N-(5-Bromothiophen-2-yl)acetamide

Similarity: 0.57

Chemical Structure| 2161-96-8

[ 2161-96-8 ]

2-Bromo-3-nitrothiophene

Similarity: 0.55

Nitroes

Chemical Structure| 85598-49-8

[ 85598-49-8 ]

4-Bromo-2-nitrothiophene

Similarity: 0.73

Chemical Structure| 52003-20-0

[ 52003-20-0 ]

2-Nitrothiophen-3-amine

Similarity: 0.70

Chemical Structure| 24430-27-1

[ 24430-27-1 ]

3-Bromo-2-nitrothiophene

Similarity: 0.69

Chemical Structure| 166887-84-9

[ 166887-84-9 ]

2-(Bromomethyl)-5-nitrothiophene

Similarity: 0.65

Chemical Structure| 16689-02-4

[ 16689-02-4 ]

5-Nitrothiophene-2-carbonitrile

Similarity: 0.63

; ;