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[ CAS No. 6315-52-2 ] {[proInfo.proName]}

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Chemical Structure| 6315-52-2
Chemical Structure| 6315-52-2
Structure of 6315-52-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 6315-52-2 ]

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Product Details of [ 6315-52-2 ]

CAS No. :6315-52-2 MDL No. :MFCD00008549
Formula : C16H18O6S2 Boiling Point : -
Linear Structure Formula :CH3C6H4S(O)2OC2H4OS(O)2C6H4CH3 InChI Key :LZIPBJBQQPZLOR-UHFFFAOYSA-N
M.W : 370.44 Pubchem ID :228289
Synonyms :
Chemical Name :Ethane-1,2-diyl bis(4-methylbenzenesulfonate)

Calculated chemistry of [ 6315-52-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.25
Num. rotatable bonds : 7
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 89.06
TPSA : 103.5 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.06
Log Po/w (XLOGP3) : 2.92
Log Po/w (WLOGP) : 4.58
Log Po/w (MLOGP) : 3.02
Log Po/w (SILICOS-IT) : 1.97
Consensus Log Po/w : 3.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.88
Solubility : 0.0483 mg/ml ; 0.000131 mol/l
Class : Soluble
Log S (Ali) : -4.75
Solubility : 0.00652 mg/ml ; 0.0000176 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.78
Solubility : 0.00062 mg/ml ; 0.00000167 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.19

Safety of [ 6315-52-2 ]

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 [ 6315-52-2 ]

* 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 [ 6315-52-2 ]

[ 6315-52-2 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 6315-52-2 ]
  • [ 538-28-3 ]
  • [ 24794-19-2 ]
  • 2
  • [ 6315-52-2 ]
  • [ 939-69-5 ]
  • [ 1392498-16-6 ]
  • 3
  • [ 1256580-46-7 ]
  • [ 6315-52-2 ]
  • 9-ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-6,11-dihydro-5(2-p-toluenesulfonylethyl)benzo[b]carbazole-3-carbonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In acetonitrile; at 105℃; for 20.0h; Alectinib (30 mg, 0.621 mmol, 1.0 eq.) was added to dry MeCN(3.0 mL) in a v-vial, and then anhydrous K2CO3 (62 mg, 0.4 mmol,7.0 eq.) was added. To this mixture, ethylene glycol ditosylate(32 mg, 0.09 mmol, 1.4 eq.) was added; the suspension becameclear after heating at 105 C for 10 min. The reaction mixture washeated at 105 C for 20 h. TLC (5% MeOH/CH2Cl2) showed a higher Rf(0.6) spot at about 65% intensity as compared with the startingmaterial (0.3 in 5% MeOH/CH2Cl2). The reaction mixture wasfiltered andwashed with 10% MeOH/CH2Cl2 (10 mL), and the filtratewas evaporated under vacuum. The crude product was purified byflash chromatography on silica gel and eluted with 2% MeOH/CH2Cl2 to obtain p-toluenesulfonylethyl alectinib (compound 7b) asa pale-yellow solid (24 mg, 57% yield). 7b: Rf 0.6 in 5% MeOH/CH2Cl2; 1H NMR (CDCl3, 600 MHz) d: 8.61 (d, J 8.1 Hz, 1H), 8.21 (s,1H), 7.52 (t, J 8.1 Hz, 3H), 7.45 (s, 1H), 7.16 (d, J 7.9 Hz, 3H), 4.80(t, J 6.4 Hz, 2H), 4.42 (t, J 6.3 Hz, 2H), 3.77 (t, J 3.9 Hz, 4H), 3.31(d, J 11.6 Hz, 2H), 2.75 (m, J 7.6 Hz, 4H), 2.63 (t, J 4.2 Hz, 4H),2.38 (s, 3H), 2.01 (d, J 11.8 Hz, 2H),1.85 (s, 6H),1.74 (dq, J 11.8 Hz,2H), 1.64 (s, 1H), 1.34 (t, J 7.5 Hz, 3H). 13C NMR decoupled (CDCl3,150 MHz) d: 180.55, 156.80, 156.26, 147.66, 145.78, 137.74, 136.25,131.29, 130.03, 128.34, 127.57, 126.71, 125.77, 123.50, 119.72, 115.94,113.74, 112.01, 106.39, 67.34, 65.55, 61.95, 52.16, 49.99, 44.19, 37.60,29.57, 28.96, 23.20, 21.69, 14.40. MS: m/z [MH] calculated forC39H45N4O5S, 681.31; found, 681.31.
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