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[ CAS No. 651-06-9 ] {[proInfo.proName]}

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Chemical Structure| 651-06-9
Chemical Structure| 651-06-9
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Product Details of [ 651-06-9 ]

CAS No. :651-06-9 MDL No. :MFCD00006067
Formula : C11H12N4O3S Boiling Point : -
Linear Structure Formula :NH2C6H4SO2NHC4N2H2OCH3 InChI Key :GPTONYMQFTZPKC-UHFFFAOYSA-N
M.W : 280.30 Pubchem ID :5326
Synonyms :
Sulfametoxydiazine;5-Methoxysulfadiazine;I-2586;Solfametossidiazina [DCIT];Sulfametoxipirimidine;SH 613;Sulfamethoxydiazine;NSC 683528;Bayrena
Chemical Name :4-Amino-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide

Calculated chemistry of [ 651-06-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.09
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 70.04
TPSA : 115.58 ?2

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) : -7.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.26
Log Po/w (XLOGP3) : 0.41
Log Po/w (WLOGP) : 1.77
Log Po/w (MLOGP) : -0.84
Log Po/w (SILICOS-IT) : -0.24
Consensus Log Po/w : 0.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.04
Solubility : 2.56 mg/ml ; 0.00913 mol/l
Class : Soluble
Log S (Ali) : -2.4
Solubility : 1.11 mg/ml ; 0.00395 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.91
Solubility : 0.0342 mg/ml ; 0.000122 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.56

Safety of [ 651-06-9 ]

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 [ 651-06-9 ]

* 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 [ 651-06-9 ]

[ 651-06-9 ] Synthesis Path-Downstream   1~20

  • 1
  • [ 651-06-9 ]
  • [ 16290-93-0 ]
  • [ 63-74-1 ]
  • [ 13418-77-4 ]
  • [ 121-57-3 ]
  • 2
  • [ 651-06-9 ]
  • 4-(5-Methoxy-pyrimidin-2-ylsulfamoyl)-benzenediazonium; chloride [ No CAS ]
  • 3
  • [ 19602-82-5 ]
  • [ 651-06-9 ]
  • C36H30N8O8S4 [ No CAS ]
  • 4
  • [ 699-98-9 ]
  • [ 651-06-9 ]
  • 4-(5,7-dioxo-5,7-dihydro-pyrrolo[3,4-<i>b</i>]pyridin-6-yl)-<i>N</i>-(5-methoxy-pyrimidin-2-yl)-benzenesulfonamide [ No CAS ]
  • 7
  • [ 651-06-9 ]
  • [ 15186-48-8 ]
  • 4-[1-((S)-2,2-Dimethyl-[1,3]dioxolan-4-yl)-meth-(E)-ylidene]-amino}-N-(5-methoxy-pyrimidin-2-yl)-benzenesulfonamide [ No CAS ]
  • 8
  • [ 651-06-9 ]
  • [ 5736-03-8 ]
  • 4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylene]amino}-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide [ No CAS ]
  • 9
  • [ 651-06-9 ]
  • [ 109-77-3 ]
  • 4-(<i>N</i>'-dicyanomethylene-hydrazino)-<i>N</i>-(5-methoxy-pyrimidin-2-yl)-benzenesulfonamide [ No CAS ]
  • 10
  • [ 651-06-9 ]
  • 4-[(3,5-diamino-pyrazol-4-yl)-azo]-N-(5-methoxypyrimidin-2-yl)-benzensulfonamide [ No CAS ]
  • 11
  • [ 651-06-9 ]
  • 4-[3-(benzyloxy)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-oxoazetidin-1-yl]-N-(5-methoxypyrimidine-2-yl)benzenesulfonamide [ No CAS ]
  • 12
  • [ 651-06-9 ]
  • 4-{(2R,3S)-3-(benzyloxy)-2-[(1S)-1,2-dihydroxyethyl]-4-oxoazetidin-1-yl}-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide [ No CAS ]
  • 13
  • [ 651-06-9 ]
  • [ 288585-96-6 ]
  • 14
  • [ 651-06-9 ]
  • <i>N</i>-(5-methoxy-pyrimidin-2-yl)-4-(3-oxo-3<i>H</i>-benzo[<i>d</i>]isothiazol-2-yl)-benzenesulfonamide [ No CAS ]
  • 15
  • [ 651-06-9 ]
  • 4-[4-Hydroxy-3-(5-m-tolylamino-[1,3,4]thiadiazol-2-yl)-phenylazo]-N-(5-methoxy-pyrimidin-2-yl)-benzenesulfonamide [ No CAS ]
  • 16
  • [ 651-06-9 ]
  • 4-[4-Hydroxy-3-(5-o-tolylamino-[1,3,4]thiadiazol-2-yl)-phenylazo]-N-(5-methoxy-pyrimidin-2-yl)-benzenesulfonamide [ No CAS ]
  • 17
  • [ 25784-91-2 ]
  • [ 651-06-9 ]
  • [ 372094-80-9 ]
YieldReaction ConditionsOperation in experiment
97% With 2,4-dichlorophenoxyacetic acid dimethylamine; Example 105 N-[4-[(5-Methoxypyrimidin-2-yl)aminosulfonyl]phenyl]-(2-chloro-5-nitrophenyl)carboxamide The title compound (0.377 g, yield 97%) was obtained according to the procedure described in Example 2 using <strong>[651-06-9]sulfameter</strong> (a product of Sigma, 0.280 g, 1.0 mmol), DMA (2.5 ml) and 2-chloro-5-nitrobenzoyl chloride (0.264 g, 1.2 mmol). Rf 0.71 [methylenchloride:methanol=7:1 (v/v)]; 1H-NMR (400 MHz, DMSO-d6, TMS): delta(ppm) 3.80 (3H, s), 7.87 (2H, d, J=8.8 Hz), 7.91 (1H, d, J=8.8 Hz), 7.98 (2H, d, J=8.8 Hz), 8.30 (2H, s), 8.36 (1H, dd, J=2.2, 8.8 Hz), 8.52 (1H, d, J=2.2 Hz), 11.09 (1H, s), 11.46 (1H, br); MS(FAB) m/z: 464 (M+H)+.
  • 18
  • copper(ll) sulfate pentahydrate [ No CAS ]
  • [ 7732-18-5 ]
  • [ 651-06-9 ]
  • [Cu2(4-amino-N-(5-methoxy-2-pyrimidinyl)benzenesulfonamide(-H))4]3*2.5H2O [ No CAS ]
  • 19
  • [ 85-44-9 ]
  • [ 651-06-9 ]
  • 4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide [ No CAS ]
  • 20
  • [ 117-80-6 ]
  • [ 651-06-9 ]
  • [ 1204290-29-8 ]
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