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[ CAS No. 100342-30-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 100342-30-1
Chemical Structure| 100342-30-1
Structure of 100342-30-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 100342-30-1 ]

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Product Details of [ 100342-30-1 ]

CAS No. :100342-30-1 MDL No. :MFCD02047252
Formula : C8H13NO2S2 Boiling Point : -
Linear Structure Formula :- InChI Key :CLKMBGGZGFULOO-UHFFFAOYSA-N
M.W : 219.32 Pubchem ID :765814
Synonyms :

Calculated chemistry of [ 100342-30-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.5
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 54.67
TPSA : 82.79 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.69
Log Po/w (XLOGP3) : 1.09
Log Po/w (WLOGP) : 2.91
Log Po/w (MLOGP) : 0.62
Log Po/w (SILICOS-IT) : 1.7
Consensus Log Po/w : 1.6

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.97
Solubility : 2.33 mg/ml ; 0.0106 mol/l
Class : Very soluble
Log S (Ali) : -2.42
Solubility : 0.832 mg/ml ; 0.00379 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.86
Solubility : 0.302 mg/ml ; 0.00138 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.84

Safety of [ 100342-30-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 100342-30-1 ]

* 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 [ 100342-30-1 ]

[ 100342-30-1 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 500-22-1 ]
  • [ 100342-30-1 ]
  • [ 134286-91-2 ]
  • [ 134286-92-3 ]
  • 2
  • [ 630-18-2 ]
  • [ 100342-30-1 ]
  • 5-(2,2-Dimethyl-propionyl)-thiophene-2-sulfonic acid tert-butylamide [ No CAS ]
  • 3
  • [ 132289-57-7 ]
  • [ 100342-30-1 ]
  • [ 132289-58-8 ]
  • [ 132305-13-6 ]
  • 4
  • [ 100342-30-1 ]
  • [ 104863-67-4 ]
  • 5-(2,2,2-Trifluoro-acetyl)-thiophene-2-sulfonic acid tert-butylamide [ No CAS ]
  • 5
  • [ 100342-30-1 ]
  • [ 134286-96-7 ]
  • [ 134286-94-5 ]
  • 6
  • [ 100342-30-1 ]
  • [ 134286-85-4 ]
  • [ 68848-05-5 ]
  • 7
  • [ 100342-30-1 ]
  • [ 814-49-3 ]
  • (5-tert-Butylsulfamoyl-thiophen-2-yl)-phosphonic acid diethyl ester [ No CAS ]
  • 8
  • [ 100342-30-1 ]
  • [ 874-90-8 ]
  • 5-(4-Methoxy-benzoyl)-thiophene-2-sulfonic acid tert-butylamide [ No CAS ]
  • 10
  • [ 100342-30-1 ]
  • [ 126-30-7 ]
  • 5-(5,5-dimethyl-[1,3,2]dioxaborinan-2-yl)-thiophene-2-sulfonic acid <i>tert</i>-butylamide [ No CAS ]
  • 11
  • [ 542-69-8 ]
  • [ 100342-30-1 ]
  • [ 146013-27-6 ]
YieldReaction ConditionsOperation in experiment
With n-butyllithium; In ethyl acetate; EXAMPLE 1 5-butyl-<strong>[100342-30-1]2-(N-t-butylaminosulfonyl)thiophene</strong> To a solution of <strong>[100342-30-1]2-(N-t-butylaminosulfonyl)thiophene</strong> (2.01 g, 9.18 mmol) in anhydrous THF (17 mL) cooled to -78 C. under N2 was added 2.5 M n-BuLi (10 mL, 2.7 equiv). After stirring at -78 C. for 30 min the bath temperature was raised to -40 C. and the mixture was stirred for an additional 2 hrs. To this mixure was added n-butyliodide (2.0 mL, 2 equiv) and the reaction was allowed to warm to room temperature. After stirring overnight the darkened reaction mixture was quenched with NH4 Cl soln and extracted with EtOAc. The organic was washed with brine and dried over anhydrous MgSO4 and concentrated in vacuo. The titled compound was purified by flash chromatography eluding with hex/EtOAc (15:1 to 7:1). Rf=0.32 (6:1 Hex/EtOAc).
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