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[ CAS No. 80745-07-9 ] {[proInfo.proName]}

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Chemical Structure| 80745-07-9
Chemical Structure| 80745-07-9
Structure of 80745-07-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 80745-07-9 ]

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Product Citations

Product Details of [ 80745-07-9 ]

CAS No. :80745-07-9 MDL No. :MFCD00038846
Formula : C10H13ClO3S Boiling Point : -
Linear Structure Formula :- InChI Key :DWLYVEYCCPEHLX-UHFFFAOYSA-N
M.W : 248.73 Pubchem ID :562787
Synonyms :

Calculated chemistry of [ 80745-07-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 60.91
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) : -5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.51
Log Po/w (XLOGP3) : 3.01
Log Po/w (WLOGP) : 3.63
Log Po/w (MLOGP) : 2.15
Log Po/w (SILICOS-IT) : 2.75
Consensus Log Po/w : 2.81

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.44
Solubility : 0.0898 mg/ml ; 0.000361 mol/l
Class : Soluble
Log S (Ali) : -3.76
Solubility : 0.0431 mg/ml ; 0.000173 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.23
Solubility : 0.0145 mg/ml ; 0.0000583 mol/l
Class : Moderately soluble

Medicinal Chemistry

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

Safety of [ 80745-07-9 ]

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 [ 80745-07-9 ]

* 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 [ 80745-07-9 ]

[ 80745-07-9 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 20469-61-8 ]
  • [ 80745-07-9 ]
YieldReaction ConditionsOperation in experiment
5.0 g (67.0%) With chlorosulfonic acid; In dichloromethane; (2) Synthesis of 4-methoxy-2,3,6-trimethylbenzensulfonyl chloride In 500 ml of methylenchloride was dissolved 4.5 g of <strong>[20469-61-8]<strong>[20469-61-8]2,3,5-trimethylanisol</strong>e</strong>, and after cooling at -5~-10 C., a solution (400 ml) of 6.0 ml of chlorosulfonic acid in methylene chloride was added dropwise to the mixture. The reaction mixture was kept at room temperature and then poured into ice-5% aqueous NaHCO3. The methylene chloride layer was washed with water and dried over anhydrous magnesium sulfate. The solvent was distilled off and the residue was crystallized from n-hexane and filtered. Yield 5.0 g (67.0%), m.p. 56-58 C. Elemental analysis for C10 H13 O3 SCl; Calcd.: C, 48.29; H, 5.27; S, 12.89; Cl 14.26; Found: C, 48.42; H, 5.21; S, 12.61; Cl 14.25.
5.0 g (67.0%) With chlorosulfonic acid; In dichloromethane; (2) Synthesis of <strong>[20469-61-8]4-methoxy-2,3,6-trimethylbenzene</strong>sulfonyl chloride In 500 ml of methylene chloride was dissolved 4.5 g of <strong>[20469-61-8]<strong>[20469-61-8]2,3,5-trimethylanisol</strong>e</strong> and the solution was cooled to -5 C. to -10 C. A solution of 6.0 ml of chlorosulfonic acid in 400 ml of methylene chloride was added dropwise, and then the temperature was allowed to rise to room temperature. The mixture was poured into an ice--5% aqueous sodium hydrogen carbonate mixture. The methylene chloride layer was washed with water and dried over anhydrous magnesium sulfate. The solvent was then distilled off, and the residue was crystallized from n-hexane. Yield 5.0 g (67.0%). m.p. 56-58 C.
  • 2
  • [ 24629-25-2 ]
  • [ 80745-07-9 ]
  • [ 220306-87-6 ]
  • 3
  • [ 80745-07-9 ]
  • [ 80745-10-4 ]
  • 4
  • [ 6976-17-6 ]
  • [ 80745-07-9 ]
  • [ 85845-50-7 ]
YieldReaction ConditionsOperation in experiment
71% With potassium hydroxide; In tetrahydrofuran; water; at 20℃;Cooling with ice; Synthesis of acid building block AC-08: 4-[Methyl-[[3- (trifluoromethyl)phenyl]sulfonyl]-amino]-butyric acid (AC-08)° 9 To a solution of KOH (16.5 g, 294 mmol) in H2O (75 ml) was added 4- (methylamino)butyric acid hydrochloride (10, 15.1 g, 98.1 mmol) and the reaction mixture was cooled with an icebath. A solution of 3-(trifluoromethyl)benzenesulphonyl chloride (9, 12.0 g, 49.1 mmol) in THF (75 ml) was dropwise added to the reaction mixture and stirring was continued at room temperature overnight. Aqueous 6 M HCI (75 ml) was added to the reaction mixture while cooling with an icebath, after which CH2CI2 was added. The organic layer was separated, washed with brine, dried (Na2SO4), concentrated and co-evaporated with a minimal amount of Et2O. Crystallization of the residue out of EtOAc/heptane resulted in AC-08 (11.32 g, 71percent).
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