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[ CAS No. 247037-82-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 247037-82-7
Chemical Structure| 247037-82-7
Structure of 247037-82-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 247037-82-7 ]

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Product Details of [ 247037-82-7 ]

CAS No. :247037-82-7 MDL No. :MFCD18651714
Formula : C4H6ClN3S Boiling Point : No data available
Linear Structure Formula :- InChI Key :MOIIOZOJYWYXEP-UHFFFAOYSA-N
M.W : 163.63 Pubchem ID :18679584
Synonyms :

Calculated chemistry of [ 247037-82-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 40.34
TPSA : 91.0 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.05
Log Po/w (WLOGP) : 1.23
Log Po/w (MLOGP) : -0.36
Log Po/w (SILICOS-IT) : 1.45
Consensus Log Po/w : 0.67

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.86
Solubility : 2.25 mg/ml ; 0.0138 mol/l
Class : Very soluble
Log S (Ali) : -2.55
Solubility : 0.459 mg/ml ; 0.00281 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.99
Solubility : 16.8 mg/ml ; 0.103 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.43

Safety of [ 247037-82-7 ]

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

Application In Synthesis of [ 247037-82-7 ]

* 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 [ 247037-82-7 ]

[ 247037-82-7 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 247037-82-7 ]
  • [ 105-45-3 ]
  • [ 90176-80-0 ]
  • C17H13F4N3O2S [ No CAS ]
  • 2
  • [ 67482-48-8 ]
  • [ 247037-82-7 ]
  • [ 630128-01-7 ]
  • C21H23ClN4O6S2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
66% With sodium hydrogencarbonate; In N,N-dimethyl-formamide; at 60℃; for 4h;Inert atmosphere; Step 1 (Synthesis of 177-4) (0846) Compound 177-1 (3.86 g, 26.36 mmol, 1.0 eq.), 177-2 (10.0 g, 26.36 mmol, 1.0 eq.), 177-3 (4.31 g, 26.36 mmol, 1.0 eq.) were dissolved in anhydrous DMF (100 mL), and at 20 C. was added NaHCO3 (8.86 g, 105.44 mmol, 4.00 eq). After the addition, the reaction mixture was swept with nitrogen for 3 times, the mixture was warmed to 60 C., and stirred for 4 hours. The reaction mixture was cooled to room temperature, and filtered. The filtrate was concentrated under reduced pressure. The residue was dissolved in EtOAc, washed with water (100 mL), and then extracted with EtOAc (100 mL) for 3 times. (0847) The organic phases were washed with saturated brine, dried over anhydrous sodium sulfate, filtered, and concentrated under reduced pressure. The residue was purified by column chromatograph with an eluent system of DCM/MeOH=20/1, 10/1, to obtain 11 g product as yellow oil, yield: 66%. (0848) LCMS (ESI) m/z: 527.1 [M+H+].
  • 3
  • [ 247037-82-7 ]
  • [ 161793-17-5 ]
  • [ 630128-01-7 ]
  • C23H23F3N4O6S [ No CAS ]
YieldReaction ConditionsOperation in experiment
With 4-methyl-morpholine; In tetrahydrofuran; at 60℃; for 20h;Large scale; Compound 4 (1140 g, 3 mol) and anhydrous THF(7.5 L) were added to a 30 L jacketed reaction flask and stirred. Compound 6 (566 g, 3.45 mol), Compound 7 (502 g,1.1 mol) and NMM (760 g, 7.5 mol) were added. The reaction was refluxed (60 C.) for 20 h. The content of the intermediate carboxylic acid was monitored by HPLC and the temperature was cooled to 5-10 C. The isobutyl chloroformate (492 g, 3.6 mol, dissolved in 500 mE THF) was added dropwise and reacted at 5-10 C. for 1 h. TEC and HPEC showed that the intermediate carboxylic acid of the reaction was reacted completely. The reaction was quenched by the addition of H20 (3 E), and extracted with EtOAc (9 E), and the organic solvent was washed once with H20 (3 E) and concentrated to give 2.2 kg of mother liquor. The mother liquor was dissolved in EtOAc (3 E), THF (500 mE) was added, n-heptane (about 9 E) was slowly added dropwise and the mixture was stirred at 15 C. overnight with a solid precipitated, and filtered to give a crude solid with a purity of 95%, De=85%. Recrystallization of the crude product:The solid was dissolved in THF/EtOAc (100 g in 500/500 mE) at 50 C., added dropwise with n-heptane (1 E) and stirred for 1 h, then gradually cooled to 25 C. and stirred overnight, filtered to give Compound 9A as a white solid (500 g, purity: 96%, De>96%, yield: 27%).
  • 4
  • [ 247037-82-7 ]
  • [ 161793-17-5 ]
  • [ 630128-01-7 ]
  • C23H21F3N4O5S [ No CAS ]
YieldReaction ConditionsOperation in experiment
27.1% Compound 4 (1140 g, 3 mol) and anhydrous THF (7.5 L) were added to a 30 L reaction flask and stirred. Compound 5 (566 g, 3.45 mol), compound 6 (502 g, 1.1 mol) and N-methylmorpholine (760 g, 7.5 mol) were added. The reaction solution was refluxed (60 C.) for 20 hours, cooled to 5 C. to 10 C., added with isobutyl chloroformate (492 g, 3.6 mol, dissolved in 500 mL THF) dropwise, and reacted at 5 C. to 10 C. for 1 hour. After the intermediate carboxylic acid was completely reacted, the reaction was quenched by the addition of water (3 L). Ethyl acetate (9 L) was added for extraction and the organic phase was washed with water (3 L) once, concentrated to give a mother liquor of 2.2 kg. The mother liquid was dissolved in ethyl acetate (3 L), added with tetrahydrofuran (500 mL), slowly added dropwise within-heptane (about 9 L), and stirred at 15 C. overnight to precipitate a solid. The solid was recrystallized from tetrahydrofuran/ethyl acetate/n-heptane solvent system (5 mL/5 mL/10 mL/g) to obtain 500 g compound 8A, of which the purity reached 96%, ee value>96% and yield was 27.1%.
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