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[ CAS No. 19989-64-1 ] {[proInfo.proName]}

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Chemical Structure| 19989-64-1
Chemical Structure| 19989-64-1
Structure of 19989-64-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 19989-64-1 ]

CAS No. :19989-64-1 MDL No. :MFCD02089769
Formula : C10H9NO2S Boiling Point : -
Linear Structure Formula :- InChI Key :AYOJYVVHVFIOLK-UHFFFAOYSA-N
M.W : 207.25 Pubchem ID :10512520
Synonyms :

Calculated chemistry of [ 19989-64-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.2
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.71
TPSA : 67.43 ?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) : -5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.45
Log Po/w (XLOGP3) : 2.6
Log Po/w (WLOGP) : 2.47
Log Po/w (MLOGP) : 1.65
Log Po/w (SILICOS-IT) : 3.29
Consensus Log Po/w : 2.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.04
Solubility : 0.189 mg/ml ; 0.000911 mol/l
Class : Soluble
Log S (Ali) : -3.67
Solubility : 0.0448 mg/ml ; 0.000216 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.46
Solubility : 0.0724 mg/ml ; 0.000349 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.05

Safety of [ 19989-64-1 ]

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 [ 19989-64-1 ]

* 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 [ 19989-64-1 ]

[ 19989-64-1 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 99073-88-8 ]
  • [ 19989-64-1 ]
YieldReaction ConditionsOperation in experiment
42% With sodium formate;Pd(PPh3)4; In DMSO (100 ML)-CH3CN; water; Under nitrogen atmosphere, to a solution of this compound (4.00 g) in DMSO (100 mL)-CH3CN (100 mL) were added successively Pd(PPh3)4(485 mg) and sodium formate (4.76 g), and the mixture was stirred at 100 C. for 75 minutes. The solvent was evaporated under reduced pressure, and thereto was added water, and the mixture was extracted four times with Et2O, and dried over MgSO4. The solvent was evaporated under reduced pressure, and the residue was purified by silica gel column (hexane/ethyl acetate=10/1) to give ethyl 1,3-benzothiazole-6-carboxylate (1.21 g, 42%). 1H NMR (CDCl3, 400 MHz) delta 9.15 (s, 1H), 8.71 (dd, 1H, J=1.6, 0.5 Hz), 8.21 (dd, 1H, J=8.6, 1.6 Hz), 8.17 (dd, 1H, J=8.6, 0.5 Hz), 4.44 (q, 2H, J=7.1 Hz), 1.44 (t, 3H, J=7.1 Hz).
42% With sodium formate;Pd(PPh3)4; In DMSO (100 ML)-CH3CN; water; Under nitrogen atmosphere, to a solution of this compound (4.00 g) in DMSO (100 mL)-CH3CN (100 mL) were added successively Pd(PPh3)4 (485 mg) and sodium formate (4.76 g), and the mixture was stirred at 100C for 75 minutes. The solvent was evaporated under reduced pressure, and thereto was added water, and the mixture was extracted four times with Et2O, and dried over MgSO4. The solvent was evaporated under reduced pressure, and the residue was purified by silica gel column (hexane/ethyl acetate = 10/1) to give ethyl 1,3-benzothiazole-6-carboxylate (1.21 g, 42 %). 1H NMR (CDCl3, 400MHz) delta 9.15 (s, 1H), 8.71 (dd, 1H, J=1.6, 0.5Hz), 8.21 (dd, 1H, J=8.6, 1.6Hz), 8.17 (dd, 1H, J=8.6, 0.5Hz), 4.44 (q, 2H, J=7.1Hz), 1.44 (t, 3H, J=7.1Hz).
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