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[ CAS No. 23095-31-0 ] {[proInfo.proName]}

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Chemical Structure| 23095-31-0
Chemical Structure| 23095-31-0
Structure of 23095-31-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 23095-31-0 ]

CAS No. :23095-31-0 MDL No. :MFCD00051769
Formula : C8H9ClO4S Boiling Point : -
Linear Structure Formula :- InChI Key :RSJSYCZYQNJQPY-UHFFFAOYSA-N
M.W : 236.67 Pubchem ID :2734183
Synonyms :

Calculated chemistry of [ 23095-31-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.51
TPSA : 60.98 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.0
Log Po/w (XLOGP3) : 1.78
Log Po/w (WLOGP) : 2.71
Log Po/w (MLOGP) : 0.97
Log Po/w (SILICOS-IT) : 1.34
Consensus Log Po/w : 1.76

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.55
Solubility : 0.67 mg/ml ; 0.00283 mol/l
Class : Soluble
Log S (Ali) : -2.68
Solubility : 0.496 mg/ml ; 0.00209 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.2
Solubility : 0.149 mg/ml ; 0.00063 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.29

Safety of [ 23095-31-0 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3261
Hazard Statements:H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 23095-31-0 ]

* 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 [ 23095-31-0 ]

[ 23095-31-0 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 23095-31-0 ]
  • [ 33084-49-0 ]
  • 3,4-dimethoxy-N-(4-bromo-3-methyl-5-isoxazolyl)benzenesulfonamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
64% EXAMPLE 41 3,4-Dimethoxy-N-(4-bromo-3-methyl-5-isoxazolyl)benzenesulfonamide 3,4-Dimethoxy-N-(4-bromo-3-methyl-5-isoxazolyl)benzenesulfonamide was prepared from <strong>[33084-49-0]5-amino-4-bromo-3-methylisoxazole</strong> and 3,4-dimethoxybenzenesulfonyl chloride according to the procedures described in Example 5. The crude product was purified by recrystallization from ethyl acetate/hexanes to give a crystalline solid, m.p. 136-138 C., yield 64 %.
64% EXAMPLE 81 3,4-Dimethoxy-N-(4-bromo-3-methyl-5-isoxazolyl)benzenesulfonamide 3,4-Dimethoxy-N-(4-bromo-3-methyl-5-isoxazolyl)benzenesulfonamide was prepared from <strong>[33084-49-0]5-amino-4-bromo-3-methylisoxazole</strong> and 3,4-dimethoxybenzenesulfonyl chloride according to the procedures described in Example 45. The crude product was purified by recrystallization from ethyl acetate/hexanes to give a crystalline solid, m.p. 136-138 C., yield 64%.
  • 2
  • [ 3202-33-3 ]
  • [ 23095-31-0 ]
  • 1-(3,4-dimethoxy-benzenesulfonyl)-4-phenoxy-piperidine [ No CAS ]
  • 3
  • [ 23095-31-0 ]
  • [ 79286-79-6 ]
  • [ 956468-08-9 ]
YieldReaction ConditionsOperation in experiment
65% With triethylamine; In dichloromethane; for 2h; To a solution of (3S)-3- aminopyrrolidine (237 mg, 2.75 mmol) and thethylamine (843 uL, 6.05 mmol) in 9 ml_ DCM was added 3,4-bis(methyloxy)benzenesulfonyl chloride (1.27 g, 5.36 mmol). After stirring for 2 h, the reaction solution was diluted with 1 N HCI. The organic phase was separated, dried over Na2SO4, filtered and concentrated in vacuo. The desired product was afforded as a foam (560 mg, 65% yield). LCMS (M+H = 487.2). 1H NMR (DMSO-d6, 400MHz) delta : 7.73 (1 H, d), 7.30 (1 H, dd), 7.28 (1 H, dd), 7.23 (1 H, d), 7.10-7.14 (2 H, m), 7.08 (1 H, d), 3.83 (3 H, s), 3.81 (3 H, s), 3.80 (3 H, s), 3.77 (3 H, s), 3.36 (1 H, sep), 3.12-3.20 (2 H, m), 3.06 (1 H, m), 2.88 (1 H, m), 1.70 (1 H, m), 1.48 (1 H, m).
  • 4
  • [ 23095-31-0 ]
  • [ 127294-75-1 ]
  • [ 956468-14-7 ]
YieldReaction ConditionsOperation in experiment
61% With N-ethyl-N,N-diisopropylamine; In dichloromethane; at 20℃; for 2h; A solution of 3-aminopipehdine dihydrochloride (268 mg, 1.55 mmol), 3,4-bis(methyl)oxybenzenesulfonyl chloride (752 mg, 3.17 mmol) and DIEA (1.13 ml_, 6.51 mmol) in 25 ml. DCM was stirred at room temperature for 2 h. The reaction was washed with 1 N HCI followed by saturated bicarbonate solution. The organics were separated, dried over Na2SO4, filtered and concentrated in vacuo. The desired product was afforded as white solids (470 mg, 61 % yield). LCMS (M+H = 486.9, M-H = 485.2). 1H NMR (DMSO-d6, 400MHz) delta: 7.66 (1 H, d), 7.36 (1 H, dd), 7.31 (1 H, d), 7.17 (1 H, dd), 7.1 1 (2 H, m), 7.02 (1 H, <n="82"/>d), 3.83 (6 H, s), 3.79 (3 H, s), 3.30 (2 H, m), 3.00 (1 H, m), 2.24 (1 H, m), 2.03 (1 H, m), 1.62 (1 H, m), 1.46 (1 H, m), 1.31 (1 H, m), 1.01 (1 h, M).
  • 5
  • [ 23095-31-0 ]
  • [ 38226-86-7 ]
  • 5-hydroxy-2-(4-methoxyphenyl)-8,8-dimethyl-4-oxo-4,8,9,10-tetrahydropyrano[2,3-f]chromen-3-yl 3,4-dimethoxybenzenesulfonate [ No CAS ]
YieldReaction ConditionsOperation in experiment
65.4% With triethylamine; In dichloromethane; at 25℃; for 4h; General procedure: To a mechanically stirred suspension of suspension of 1 (0.21 g, 0.53 mmol) in 30 ml CH2Cl2 were added triethylamine (0.5 ml) and aromatic sulfonyl chloride (0.53 mmol) at 25 C for 4 h. The reaction process was detected by TLC method. Then, antagonized by dilute sodium hydroxide, extracted, and washed with ether and water, evaporated under vacuum. Finally, the mixture was recrys-tallizated from ethyl acetate , providing a total product yield of 65.4%-88.6 %.
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