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[ CAS No. 953770-85-9 ] {[proInfo.proName]}

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Chemical Structure| 953770-85-9
Chemical Structure| 953770-85-9
Structure of 953770-85-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 953770-85-9 ]

CAS No. :953770-85-9 MDL No. :MFCD28142669
Formula : C15H13N3O2S2 Boiling Point : -
Linear Structure Formula :- InChI Key :YAEMTDVGLZRBQD-UHFFFAOYSA-N
M.W : 331.41 Pubchem ID :57725401
Synonyms :

Calculated chemistry of [ 953770-85-9 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.13
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 88.65
TPSA : 117.65 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.33
Log Po/w (XLOGP3) : 3.29
Log Po/w (WLOGP) : 3.57
Log Po/w (MLOGP) : 1.5
Log Po/w (SILICOS-IT) : 3.8
Consensus Log Po/w : 3.1

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.14
Solubility : 0.0239 mg/ml ; 0.0000721 mol/l
Class : Moderately soluble
Log S (Ali) : -5.44
Solubility : 0.00121 mg/ml ; 0.00000367 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.71
Solubility : 0.000642 mg/ml ; 0.00000194 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.71

Safety of [ 953770-85-9 ]

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

Application In Synthesis of [ 953770-85-9 ]

* 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.

  • Upstream synthesis route of [ 953770-85-9 ]
  • Downstream synthetic route of [ 953770-85-9 ]

[ 953770-85-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 74537-49-8 ]
  • [ 220000-87-3 ]
  • [ 953770-85-9 ]
YieldReaction ConditionsOperation in experiment
62% With caesium carbonate In N,N-dimethyl-formamide at 20 - 70℃; Heating / reflux Step 3.
Preparation of 4-(2-Methylsulfanyl-benzothiazol-6-yloxy)-pyridine-2-carboxylic acid methylamide
To the solution of 2-methylsulfanyl-benzothiazol-6-ol (3.76 g, 19.08 mmol, 1.0 eq) in DMF (25 mL), was added CsCO3 (15.54 g, 47.70 mmol, 2.5 eq) at room temperature.
After stirring for a while, 4-chloro-pyridine-2-carboxylic acid methylamide (4.86 g, 28.62 mmol, 1.5 eq) was added to the mixture and the mixture was stirred at 70° C. under reflux condenser overnight.
After cooling the reaction mixture in ice bath, water (100 mL) was added and the aqueous layer was extracted with ethyl acetate (3*150 mL).
The organic layer was dried over sodium sulfate, filtered, and evaporated in vacuo.
The crude product was purified using 20 g of ISCO Silica Gel column (0percent-50percent-80percent-100percent ethyl acetate-hexane mixture over 45 min 40 mL/min run) to yield 4-(2-methylsulfanyl-benzothiazol-6-yloxy)-pyridine-2-carboxylic acid methylamide (3.88 g, 62percent) as a white solid. M+H=332.1
Reference: [1] Patent: US2008/45528, 2008, A1, . Location in patent: Page/Page column 47
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