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[ CAS No. 56542-65-5 ] {[proInfo.proName]}

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Chemical Structure| 56542-65-5
Chemical Structure| 56542-65-5
Structure of 56542-65-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 56542-65-5 ]

CAS No. :56542-65-5 MDL No. :MFCD04940985
Formula : C13H10N2O2S Boiling Point : -
Linear Structure Formula :- InChI Key :KYMLGUHTWJQVFT-UHFFFAOYSA-N
M.W : 258.30 Pubchem ID :3860630
Synonyms :

Calculated chemistry of [ 56542-65-5 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 68.27
TPSA : 78.34 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.54
Log Po/w (XLOGP3) : 2.3
Log Po/w (WLOGP) : 3.25
Log Po/w (MLOGP) : 1.53
Log Po/w (SILICOS-IT) : 1.5
Consensus Log Po/w : 2.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.19
Solubility : 0.168 mg/ml ; 0.000652 mol/l
Class : Soluble
Log S (Ali) : -3.58
Solubility : 0.0675 mg/ml ; 0.000261 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.98
Solubility : 0.0027 mg/ml ; 0.0000104 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.48

Safety of [ 56542-65-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 56542-65-5 ]

* 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 [ 56542-65-5 ]
  • Downstream synthetic route of [ 56542-65-5 ]

[ 56542-65-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 56542-67-7 ]
  • [ 62-53-3 ]
  • [ 56542-65-5 ]
YieldReaction ConditionsOperation in experiment
75% With pyridine In dichloromethane at 20℃; General procedure: A mixture of 3- or 4-cyanobenzenesulfonyl chloride (605 mg, 3 mmol), the amine (3.3 mmol) and pyridine (736 mg, 9.3 mmol) was stirred overnight at room temperature in abs dichloromethane (40 mL). After removal of the solvent at reduced pressure, nitriles B were obtained by flash column chromatography (dichloromethane) and recrystallisation from ethyl acetate/hexane or toluene.#10;
Reference: [1] Bioorganic and Medicinal Chemistry, 2012, vol. 20, # 21, p. 6489 - 6505,17
[2] Bulletin de la Societe Chimique de France, 1945, vol. 12, p. 954,963,964
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