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[ CAS No. 6553-96-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 6553-96-4
Chemical Structure| 6553-96-4
Structure of 6553-96-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 6553-96-4 ]

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Product Citations

Product Details of [ 6553-96-4 ]

CAS No. :6553-96-4 MDL No. :MFCD00007433
Formula : C15H23ClO2S Boiling Point : -
Linear Structure Formula :((CH3)2CH)3C6H2SO2Cl InChI Key :JAPYIBBSTJFDAK-UHFFFAOYSA-N
M.W : 302.86 Pubchem ID :81042
Synonyms :

Calculated chemistry of [ 6553-96-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.6
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 83.27
TPSA : 42.52 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.47
Log Po/w (XLOGP3) : 5.32
Log Po/w (WLOGP) : 6.07
Log Po/w (MLOGP) : 4.08
Log Po/w (SILICOS-IT) : 4.49
Consensus Log Po/w : 4.69

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.04
Solubility : 0.00277 mg/ml ; 0.00000914 mol/l
Class : Moderately soluble
Log S (Ali) : -5.96
Solubility : 0.000329 mg/ml ; 0.00000108 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.39
Solubility : 0.00122 mg/ml ; 0.00000403 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.53

Safety of [ 6553-96-4 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310 UN#:3261
Hazard Statements:H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 6553-96-4 ]

* 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 [ 6553-96-4 ]

[ 6553-96-4 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 6553-96-4 ]
  • [ 22693-41-0 ]
  • 2
  • [ 6553-96-4 ]
  • [ 33893-89-9 ]
  • [ 81186-95-0 ]
  • 3
  • [ 6553-96-4 ]
  • [ 18156-74-6 ]
  • [ 50257-40-4 ]
  • 4
  • [ 6553-96-4 ]
  • [ 4139-61-1 ]
  • 6-bromo-2-oxo-2H-chromen-4-yl 2,4,6-triisopropylbenzenesulfonate [ No CAS ]
  • 5
  • [ 6553-96-4 ]
  • [ 243128-44-1 ]
  • [ 1612259-87-6 ]
YieldReaction ConditionsOperation in experiment
40% With pyridine; at 20 - 30℃; for 48.0h; N-[2-Methyl-3,5-bis(trifluoromethyl)phenyl]-2,4,6-triisopropyl-benzenesulfonamide Method B. 2,4,6-Triisopropyl-benzenesulfonyl chloride (2.49 g, 8.23 mmol) was added to a solution of 2-methyl-3,5-bis(trifluoromethyl)aniline (2.00 g, 8.23 mmol) and dry pyridine (3 mL) in a 20 mL scintillation vial. The reaction was capped and stirred at room temperature for 1 day then stirred at 30 C. for 1 day. The reaction was then concentrated under vacuum. To this was added diethyl ether (125 mL) and the mixture was washed with 0.1 N HCl (3*30 mL) followed by 0.1 N NaOH (2*30 mL) then saturated NaCl (2*30 mL). After drying the organic layer over MgSO4, the solution was filtered and concentrated under vacuum. The crude compound was triturated with hexanes (3*10 mL) then dried under vacuum to afford the title compound (1.68 g. 40% yield). ES-MS negative Q1 (m/z) 508.5. LCMS (M+Na) 532. 1H NMR (CDCl3) 7.67 (s, 1H), 7.19 (s, 2H), 7.18 (s, 1H), 6.50 (s, 1H), 3.98 (m, 2H), 2.91 (m, 1H), 2.42 (s, 3H), 1.25 (d, 6H), 1.18 (d, 12H).
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