Home Cart 0 Sign in  

[ CAS No. 856013-04-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 856013-04-2
Chemical Structure| 856013-04-2
Structure of 856013-04-2 * 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 [ 856013-04-2 ]

Related Doc. of [ 856013-04-2 ]

Alternatived Products of [ 856013-04-2 ]
Product Citations

Product Details of [ 856013-04-2 ]

CAS No. :856013-04-2 MDL No. :MFCD14702808
Formula : C5H5BrN2O2S Boiling Point : -
Linear Structure Formula :- InChI Key :WAYSQXHNUWIYPM-UHFFFAOYSA-N
M.W : 237.07 Pubchem ID :57345816
Synonyms :

Calculated chemistry of [ 856013-04-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.93
TPSA : 81.43 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.14
Log Po/w (XLOGP3) : 0.77
Log Po/w (WLOGP) : 1.57
Log Po/w (MLOGP) : -0.52
Log Po/w (SILICOS-IT) : 0.26
Consensus Log Po/w : 0.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.13
Solubility : 1.75 mg/ml ; 0.00737 mol/l
Class : Soluble
Log S (Ali) : -2.06
Solubility : 2.06 mg/ml ; 0.0087 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.45
Solubility : 0.841 mg/ml ; 0.00355 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.1

Safety of [ 856013-04-2 ]

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 [ 856013-04-2 ]

* 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 [ 856013-04-2 ]

[ 856013-04-2 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 856013-03-1 ]
  • [ 856013-04-2 ]
YieldReaction ConditionsOperation in experiment
ii) 6-Bromopyridine-2-sulfonamide 6-Bromopyridine-2 (1H)-thione (114 mg) was added to a mixture of bromine (0.061 ml) in water (3.6 ml) and ice (1.8g) and the mixture was stirred at 0C for 2 h. Aqueous ammonia (2 ml) was added and the mixture was stirred for 1 h at 20 C and then heated to reflux. The reaction mixture was filtered while hot and then allowed to crystallise. The solid was collected by filtration and then purified by chromatography on a 10 g silica SPE cartridge eluting with ethyl acetate-cyclohexane (3: 2) to give the title comound (63mg) LCMS RT=1. 6 min
  • 2
  • [ 856013-04-2 ]
  • [ 1135871-91-8 ]
  • [ 1135871-90-7 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate;bis-triphenylphosphine-palladium(II) chloride; tetrabutylammomium bromide; In 1,4-dioxane; water; at 100℃; for 1h;Microwave irradiation; c) 6-(8-Oxo-5,6,7,8-tetrahydro-naphthalen-2-yl)-pyridine-2-sulfonamide6-Bromo-pyridine-2-sulfonamide (65mg, 0.27 mmol), 7-(4,4,5,5-Tetramethyl- [l,3,2]dioxaborolan-2-yl)-3,4-dihydro-2H-naphthalen-l-one (97mg, 0.36 mmol), tetrabutylammonium bromide (TBAB) (lOmg, 0.04 mmol) and Pd(PPh3)2Cl2 (13mg, 0.02 mmol) in dioxane:water (1.2 mL/0.6 mL) were heated at 1000C in a microwave reactor for 1 hour. After this time, water was added and the aqueous phase was extracted three times with ethyl acetate. The combined organic phases were washed with water and brine and dried over Na2SO4. Concentration afforded a brown solid which was triturated with Et2O. An off-white solid was obtained. Analysis (NMR) showed presence of impurities but the compound was on-reacted without further purification. NMR 1H (d6-DMSO, ppm): 8.6 (d, J = 2.1 Hz, IH), 8.36 (dd, J = 8.1 and 2.1 Hz, IH), 8.20 (dd, J = 9.03 and 1 Hz, IH), 8.11 (t, J = 7.6 Hz, IH), 7.85 (dd, J = 7.6 and 1 Hz, IH), 7.53-7.50 (m, 3H), 3.01-2.98 (m, 2H), 2.66-2.62 (m, 2H), 2.10-2.04 (m, 2H).
  • 3
  • [ 1135871-89-4 ]
  • [ 856013-04-2 ]
YieldReaction ConditionsOperation in experiment
32% With trifluoroacetic acid; at 60℃; for 3h; b) 6-Bromo-pyridine-2-sulfonamideTFA (2 mL) was added to 6-bromo-pyridine-2-(N-fert-butyl)-sulfonamide (478mg, 1.63 mmol) and the reaction was stirred at 6O0C for 3 hours. TFA was removed under vacuum and a mixture of Petroleum ether and Et2O was added leading to the precipitation of a brown solid. It was collected and triturated three times with Et2O. A white solid was obtained (125mg, 32%). NMR 1H (de-DMSO, ppm): 7.98 (t, J = 7.5 Hz, IH), 7.91 (dd, J = 7.5 and 1.2 Hz, IH), 7.87 (dd, J = 7.5 and 0.9 Hz, IH).
  • 4
  • [ 856013-04-2 ]
  • [ 75-36-5 ]
  • [ 1353560-12-9 ]
YieldReaction ConditionsOperation in experiment
85% With potassium carbonate; In acetonitrile; at 20℃; for 16h;Cooling; <strong>[856013-04-2]6-Bromopyridine-2-sulphonamide</strong> (0.5 g, 2.11 mmol, prepared by the methods described in WO2005/058299) and potassium carbonate (2.92 g, 21.1 mmol) were initially charged in acetonitrile (10 ml). While cooling with ice, acetyl chloride (1.16 g, 14.8 mmol) was added dropwise and the reaction mixture was stirred at room temperature for 16 h. The solvent was removed under reduced pressure, and the residue was taken up in water and acidified with dilute hydrochloric acid solution. It was extracted with ethyl acetate and the solvent was removed under reduced pressure. This gave 0.54 g (85% of theory) of N-[(6-bromopyridin-2-yl)sulphonyl]-acetamide.HPLC-MS: LogP(HCOOH): 0.95; mass (m/z): 278.9 (M+H)+;1H NMR (d6-DMSO): 1.99 (s, 3H), 7.99-8.01 (m, 1H), 8.08 (t, 1H), 8.11-8.13 (m, 1H), 12.48 (s, 1H) ppm.
  • 5
  • [ 856013-04-2 ]
  • [ 1353559-33-7 ]
  • 6
  • [ 856013-04-2 ]
  • [ 1286202-05-8 ]
  • [ 1353560-13-0 ]
YieldReaction ConditionsOperation in experiment
97% With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In water; acetonitrile; at 70℃; for 18h;Inert atmosphere; Under argon, 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]pyridine (0.2 g, 0.74 mmol, prepared by the methods described in WO 2011/045224), 6-bromopyridin-2-sulphonamide (0.175 g, 0.74 mmol) and tetrakis(triphenylphosphine)palladium (0.025 g, 0.022 mmol) were added to a mixture, degassed by means of argon, of sodium carbonate solution in water (2.9 ml, 2 M/L) and acetonitrile (4 ml). The reaction mixture was stirred at 70 C. for 18 h. After cooling, the reaction mixture was poured onto water and the precipitated crystals were filtered off with suction. They were subsequently stirred with diethyl ether and filtered off with suction. This gave 0.23 g (97% of theory) of 6-[1-(pyridin-3-yl)-1H-pyrazol-4-yl]pyridine-2-sulphonamide.HPLC-MS: LogP(HCOOH): 0.99; mass (m/z): 302.1 (M+H)+ 1H NMR (d6-DMSO): 7.43 (s, 2H), 7.60-7.63 (m, 1H), 7.76 (d, 1H), 8.00 (d, 1H), 8.11 (t, 1H), 8.28-8.31 (m, 1H), 8.53 (s, 1H), 8.58-8.60 (m, 1H), 9.16-9.17 (m, 1H), 9.33 (s, 1H) ppm
  • 7
  • [ 626-05-1 ]
  • [ 856013-04-2 ]
  • 8
  • [ 93681-52-8 ]
  • [ 856013-04-2 ]
  • 9
  • [ 912934-77-1 ]
  • [ 856013-04-2 ]
  • 10
  • [ 856013-04-2 ]
  • [ 1272353-93-1 ]
  • 6-(5-phenyl-4-((pyridin-2-ylmethyl)amino)quinazolin-2-yl)pyridine-2-sulfonamide [ No CAS ]
Recommend Products
Same Skeleton Products

Technical Information

Historical Records

Related Functional Groups of
[ 856013-04-2 ]

Bromides

Chemical Structure| 912934-77-1

[ 912934-77-1 ]

6-Bromopyridine-2-sulfonyl chloride

Similarity: 0.71

Chemical Structure| 874959-68-9

[ 874959-68-9 ]

5-Bromopyridine-2-sulfonyl chloride

Similarity: 0.57

Amines

Chemical Structure| 63636-89-5

[ 63636-89-5 ]

Pyridine-2-sulfonamide

Similarity: 0.83

Chemical Structure| 65938-77-4

[ 65938-77-4 ]

5-Methyl-2-pyridinesulfonamide

Similarity: 0.77

Chemical Structure| 75903-58-1

[ 75903-58-1 ]

6-Aminopyridine-2-sulfonamide

Similarity: 0.76

Chemical Structure| 65938-79-6

[ 65938-79-6 ]

3-Methylpyridine-2-sulfonamide

Similarity: 0.74

Chemical Structure| 314250-03-8

[ 314250-03-8 ]

N,N-Diethylpyridine-2-sulfonamide

Similarity: 0.67

Sulfamides

Chemical Structure| 63636-89-5

[ 63636-89-5 ]

Pyridine-2-sulfonamide

Similarity: 0.83

Chemical Structure| 65938-77-4

[ 65938-77-4 ]

5-Methyl-2-pyridinesulfonamide

Similarity: 0.77

Chemical Structure| 75903-58-1

[ 75903-58-1 ]

6-Aminopyridine-2-sulfonamide

Similarity: 0.76

Chemical Structure| 65938-79-6

[ 65938-79-6 ]

3-Methylpyridine-2-sulfonamide

Similarity: 0.74

Chemical Structure| 314250-03-8

[ 314250-03-8 ]

N,N-Diethylpyridine-2-sulfonamide

Similarity: 0.67

Related Parent Nucleus of
[ 856013-04-2 ]

Pyridines

Chemical Structure| 63636-89-5

[ 63636-89-5 ]

Pyridine-2-sulfonamide

Similarity: 0.83

Chemical Structure| 65938-77-4

[ 65938-77-4 ]

5-Methyl-2-pyridinesulfonamide

Similarity: 0.77

Chemical Structure| 75903-58-1

[ 75903-58-1 ]

6-Aminopyridine-2-sulfonamide

Similarity: 0.76

Chemical Structure| 65938-79-6

[ 65938-79-6 ]

3-Methylpyridine-2-sulfonamide

Similarity: 0.74

Chemical Structure| 912934-77-1

[ 912934-77-1 ]

6-Bromopyridine-2-sulfonyl chloride

Similarity: 0.71

; ;