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[ CAS No. 15084-51-2 ] {[proInfo.proName]}

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Excepted Quantity USD 0.00
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3d Animation Molecule Structure of 15084-51-2
Chemical Structure| 15084-51-2
Chemical Structure| 15084-51-2
Structure of 15084-51-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 15084-51-2 ]

CAS No. :15084-51-2 MDL No. :MFCD00007449
Formula : C10H13ClO2S Boiling Point : -
Linear Structure Formula :- InChI Key :YEZADZMMVHWFIY-UHFFFAOYSA-N
M.W : 232.73 Pubchem ID :139882
Synonyms :

Calculated chemistry of [ 15084-51-2 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 58.8
TPSA : 42.52 Ų

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) : -5.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.43
Log Po/w (XLOGP3) : 3.62
Log Po/w (WLOGP) : 3.99
Log Po/w (MLOGP) : 2.76
Log Po/w (SILICOS-IT) : 2.47
Consensus Log Po/w : 3.05

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.75
Solubility : 0.0415 mg/ml ; 0.000178 mol/l
Class : Soluble
Log S (Ali) : -4.2
Solubility : 0.0147 mg/ml ; 0.000063 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.16
Solubility : 0.0162 mg/ml ; 0.0000698 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.68

Safety of [ 15084-51-2 ]

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

Application In Synthesis of [ 15084-51-2 ]

* 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 [ 15084-51-2 ]
  • Downstream synthetic route of [ 15084-51-2 ]

[ 15084-51-2 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 15084-51-2 ]
  • [ 6292-59-7 ]
YieldReaction ConditionsOperation in experiment
75% With ammonia In dichloromethane; water at 0 - 20℃; for 20 h; [0362] To a 500-mL round-bottomed flask was added (4-tert-butylphenyl) sulfonyl chloride (2.30 g, 10.0 mmol) in 100 mL CH2Cl2 at 0° C. and then concentrated NH4OH (50 mL, 100 mmol, 10 equiv). The mixture was allowed to warm to rt and stirred for 20 h. The solvent was evaporated under diminished pressure and the remaining slurry was filtered by Buechner funnel, giving 1.60 g (75percent) of Compound A as a white solid.
Reference: [1] Chemische Berichte, 1993, vol. 126, # 7, p. 1713 - 1722
[2] Journal of Medicinal Chemistry, 2001, vol. 44, # 21, p. 3355 - 3368
[3] Patent: US2004/39033, 2004, A1, . Location in patent: Page/Page column 16; 64
[4] European Journal of Medicinal Chemistry, 2004, vol. 39, # 10, p. 835 - 847
[5] Bioorganic and Medicinal Chemistry, 2017, vol. 25, # 16, p. 4397 - 4406
[6] Tetrahedron, 2014, vol. 70, # 48, p. 9224 - 9229
[7] Molecules, 2018, vol. 23, # 7,
[8] Inorganica Chimica Acta, 2019, p. 724 - 732
  • 2
  • [ 15084-51-2 ]
  • [ 724741-75-7 ]
Reference: [1] Journal of Medicinal Chemistry, 2016, vol. 59, # 12, p. 5766 - 5779
  • 3
  • [ 15084-51-2 ]
  • [ 724741-75-7 ]
Reference: [1] Angewandte Chemie - International Edition, 2017, vol. 56, # 38, p. 11549 - 11553[2] Angew. Chem., 2017, vol. 129, # 38, p. 11707 - 11711,5
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