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[ CAS No. 59937-01-8 ] {[proInfo.proName]}

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Chemical Structure| 59937-01-8
Chemical Structure| 59937-01-8
Structure of 59937-01-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 59937-01-8 ]

CAS No. :59937-01-8 MDL No. :MFCD06205115
Formula : C12H11NO2S Boiling Point : -
Linear Structure Formula :- InChI Key :UKKGDCGESAFSJY-UHFFFAOYSA-N
M.W : 233.29 Pubchem ID :10036966
Synonyms :

Calculated chemistry of [ 59937-01-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.17
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 63.64
TPSA : 67.43 ?2

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) : -5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.88
Log Po/w (XLOGP3) : 3.17
Log Po/w (WLOGP) : 2.99
Log Po/w (MLOGP) : 1.91
Log Po/w (SILICOS-IT) : 3.86
Consensus Log Po/w : 2.96

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.53
Solubility : 0.0691 mg/ml ; 0.000296 mol/l
Class : Soluble
Log S (Ali) : -4.26
Solubility : 0.0129 mg/ml ; 0.0000554 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.3
Solubility : 0.0117 mg/ml ; 0.0000501 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.82

Safety of [ 59937-01-8 ]

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

Application In Synthesis of [ 59937-01-8 ]

* 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 [ 59937-01-8 ]

[ 59937-01-8 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 59937-01-8 ]
  • [ 7113-10-2 ]
YieldReaction ConditionsOperation in experiment
98% With water; sodium hydroxide; In methanol; at 20℃; for 1.03h; A solution of ethyl 2-phenylthiazole-4-carboxylate (Example 4B, 3.046 g, 13.06 mmol) in methanol (20 mL) was treated with a solution of NaOH (1.044 g, 26.1 mmol) in water (10 mL) added dropwise over 2 min and the resulting solution was stirred at room temperature for 1 h. The methanol was then evaporated under reduced pressure and the residual paste was diluted with a mixture of water (30 mL) and ethyl acetate (200 mL). The pH was adjusted to ~3 with concentrated hydrochloric acid, the organic phase was separated and the aqueous phase was re-extracted with ethyl acetate (2 x 150 mL). The combined organic extract was washed with brine (3 x 35 mL) and dried over anhydrous magnesium sulfate. After concentration of the solvent under reduced pressure, the solid residue obtained was dried in vacuo for 18 h to yield 2.629 g (98%) of the title compound as a white crystalline solid. LC (Method A): 1.842 min. HRMS(ESI) Anal.Calcd for C10H8NO2S [M+H]+ m/z 206.027; found 206.0266. 1H NMR (CDCL3, 400 MHz) delta ppm: 8.30 (s, 1H), 7.94 - 8.05 (m, 2H), 7.4 - 7.55 (m, 3H).
94.9% With sodium hydroxide; In methanol; at 20℃; for 4h; General procedure: Sodium hydroxide (2N) was added to a solution of intermediate 2a-i (1 equiv.) in methanol at ambient temperature. The reaction mixture was stirred for 4h and the methanol was removed by rotary evaporation. The resultant mixture was adjusted to pH=5-6 with 1N HCl solution. The precipitated white solid was collected by filtration and dried to give the carboxylic acid intermediate (1a-i).
80% With lithium hydroxide monohydrate; In tetrahydrofuran; methanol; water; at 20℃; for 4h; General procedure: To a solution of the obtained ethyl ester intermediate (1 equiv) in 2:3:1 THF/MeOH/H2O (18 ml) was added LiOH·H2O (1.5 equiv). After stirring at room temperature for 4 h, the volatiles were removed under reduced pressure. The residue was acidified with 1N hydrochloric acid solution, and then filtered and the filter cake was washed with 5 mL of water, dried in vacuum to afford a white powder. Recrystallization from 75% EtOH gave the desired compounds 1-8.
  • 2
  • [ 425392-44-5 ]
  • [ 98-80-6 ]
  • [ 59937-01-8 ]
  • [ 425392-45-6 ]
  • [ 425392-46-7 ]
  • 3
  • [ 59937-01-8 ]
  • [ 914347-21-0 ]
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