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[ CAS No. 115010-11-2 ] {[proInfo.proName]}

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Chemical Structure| 115010-11-2
Chemical Structure| 115010-11-2
Structure of 115010-11-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 115010-11-2 ]

CAS No. :115010-11-2 MDL No. :MFCD02677703
Formula : C8H7ClO3S Boiling Point : -
Linear Structure Formula :- InChI Key :RVWYPBARHGPULM-UHFFFAOYSA-N
M.W : 218.66 Pubchem ID :2776154
Synonyms :

Calculated chemistry of [ 115010-11-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.87
TPSA : 51.75 ?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) : -6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.91
Log Po/w (XLOGP3) : 1.95
Log Po/w (WLOGP) : 2.63
Log Po/w (MLOGP) : 1.16
Log Po/w (SILICOS-IT) : 1.91
Consensus Log Po/w : 1.91

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.7
Solubility : 0.437 mg/ml ; 0.002 mol/l
Class : Soluble
Log S (Ali) : -2.66
Solubility : 0.477 mg/ml ; 0.00218 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.24
Solubility : 0.127 mg/ml ; 0.000579 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.04

Safety of [ 115010-11-2 ]

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:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 115010-11-2 ]

* 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.

  • Upstream synthesis route of [ 115010-11-2 ]

[ 115010-11-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 115010-11-2 ]
  • [ 869885-60-9 ]
YieldReaction ConditionsOperation in experiment
80% With N-Bromosuccinimide In benzene at 80℃; for 1 h; 2,3-Dihydrobenzofuran-5-sulfonyl chloride 300 mg (1.37 mmol) was dissolved in 2 mL of benzene. N-bromosuccinimide 244 mg (1.37 mmol) and AIBN 3 mg were added to the solution and the reaction was heated at 80° C. for 1 hour. The reaction was allowed to come to room temperature, filtered and the benzene removed under vacuum. The residue was purified by chromatography on silica gel with hexanes/methylene chloride=2/1 to afford 237 mg (80percent) of the pure material (TLC). The final product can be recrystallized from ether/hexanes to provide colorless crystals with m.p. 48.5-50.6° C.;Preparation of benzofuran-5-sulfonyl chloride
2,3-Dihydrobenzofuran-5-sulfonyl chloride 300 mg (1.37 mmol) was dissolved in 2 mL of benzene. N-bromosuccinimide 244 mg (1.37 mmol) and 3 mg AIBN were added to the solution and the reaction was heated at 80° C. for 1 hour.
The reaction was allowed to come to room temperature, filtered and the filtrate was concentrated in vacuo.
The residue was purified by chromatography on silica gel (30percent CH2Cl2/hexanes) to afford 237 mg (80percent yield) of the pure material.
3-Methyl-2,3-dihydrobenzofuran was synthesised as described in the literature starting from 2-iodophenol (Organic Synthesis, CV3, 418; L. W. Menapace and H. G. Kuivila, J. Amer. Chem. Soc., 86, 3047 (1964), and references cited therein).
80% With N-Bromosuccinimide In benzene at 80℃; for 1 h; Benzofuran-5-sulfonyl chloride; 2,3-Dihydrobenzofuran-5-sulfonyl chloride 300 mg (1.37 mmol) was dissolved in 2 mL of benzene. N-bromosuccinimide 244 mg (1.37 mmol) and AIBN 3 mg were added to the solution and the reaction was heated at 80° C. for 1 hour. The reaction was allowed to come to room temperature, filtered and the benzene removed under vacuum. The residue was purified by chromatography on silica gel with hexanes/methylene chloride=2/1 to afford 237 mg (80percent) of the pure material (TLC). The final product can be recrystallized from ether/hexanes to provide colorless crystals with m.p. 48.5-50.6° C.
Reference： [1] Patent: US2005/267074, 2005, A1, . Location in patent: Page/Page column 25; 44
[2] Patent: US2008/227744, 2008, A1, . Location in patent: Page/Page column 13
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