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[ CAS No. 84540-50-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 84540-50-1
Chemical Structure| 84540-50-1
Chemical Structure| 84540-50-1
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Quality Control of [ 84540-50-1 ]

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Product Details of [ 84540-50-1 ]

CAS No. :84540-50-1 MDL No. :MFCD03094650
Formula : C7H8ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :XYRDGCCCBJITBH-UHFFFAOYSA-N
M.W : 157.60 Pubchem ID :157641
Synonyms :

Calculated chemistry of [ 84540-50-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 42.85
TPSA : 46.25 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.6
Log Po/w (XLOGP3) : 1.88
Log Po/w (WLOGP) : 1.94
Log Po/w (MLOGP) : 1.75
Log Po/w (SILICOS-IT) : 1.73
Consensus Log Po/w : 1.78

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.45
Solubility : 0.565 mg/ml ; 0.00359 mol/l
Class : Soluble
Log S (Ali) : -2.47
Solubility : 0.53 mg/ml ; 0.00336 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.45
Solubility : 0.555 mg/ml ; 0.00352 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.12

Safety of [ 84540-50-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H302-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 84540-50-1 ]

* 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 [ 84540-50-1 ]

[ 84540-50-1 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 84540-50-1 ]
  • [ 144-83-2 ]
  • [ 1395084-37-3 ]
YieldReaction ConditionsOperation in experiment
99% Stage #1: sulphapyridine With hydrogenchloride In methanol; water; acetonitrile at 0℃; for 0.25h; Stage #2: With isopentyl nitrite In methanol; water; acetonitrile at 0℃; for 0.916667h; Inert atmosphere; Stage #3: 2-chloro-6-methyl-1-hydroxy-3-aminobenzene With potassium carbonate In methanol; water; acetonitrile at 0℃; for 0.5h; Inert atmosphere; 3.C C. Synthesis of CM363Synthesis of (E)-4-((2-amino-3-chloro-4-hydroxy-5-methylphenyl) diazenyl)-N-(pyridin-2- yl)benzenesulfonamide.A 50 mL round bottom flask was charged with sulfapyridine (100.0 mg, 0.40 mmol, 1.0 eq.) and concentrated HCl (87.5 mg, 160 μ, 2.40 mmol, 5.98 eq.). The mixture was dissolved in a methanol/acetonitrile mixture (3 mL/3 mL). The solution was cooled to 0 °C and stirred for 15 min. Iso-amyl nitrite (47.0 mg, 54 μ^, 0.40 mmol, 1.0 eq.) was added drop by drop under argon over 10 min. The solution was stirred at 0 C for 45 min. Meanwhile, another 50 mL round bottom flask 3-amino-2-chloro-6-cresol (63.0 mg, 0.40 mmol, 1.0 eq.) and potassium carbonate (276.3 mg, 2.0 mmol, 5.0 eq.). To this mixture was added 1.0 mL methanol and 8.0 mL of DI H20. The solution was deoxygenated for 15 min. The resultant solution was cooled to 0 °C. The previously prepared amber color diazonium ion was added drop wise under argon over 15 min. At the end of the addition, the pH of the solution was maintained between 8-10. The solution was allowed to stir at 0 °C for 1 h and then quenched with 1 N HCl to reach pH 1. Massive precipitation was observed. The product was filtered and dried under vacuum. The pure product appeared as a fine red powder (167.0 mg, 99%). 1H NMR (DMSO) δ 1 1.51 (s, 1H), 8.04 (s, 1H), 7.97-7.78 (m, 3H), 7.78-7.62 (m, 3H), 7.53 (s, 1H), 7.15 (s, 1H), 6.89 (s, 1H), 6.73 (br s, 2H), 1.98 (s, 3H). MS calculated forCI8HI6C1N503S [M+H]+ 418.08, found 418.08. Purity >99%, tR = 5.5 min.
Stage #1: sulphapyridine With hydrogenchloride In methanol; acetonitrile at 0℃; for 0.25h; Stage #2: With isopentyl nitrite In methanol; acetonitrile at 0 - 20℃; for 0.75h; Inert atmosphere; Stage #3: 2-chloro-6-methyl-1-hydroxy-3-aminobenzene With potassium carbonate In methanol; acetonitrile at 0 - 20℃; Inert atmosphere;
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