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[ CAS No. 29683-23-6 ] {[proInfo.proName]}

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Chemical Structure| 29683-23-6
Chemical Structure| 29683-23-6
Structure of 29683-23-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 29683-23-6 ]

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Product Details of [ 29683-23-6 ]

CAS No. :29683-23-6 MDL No. :MFCD02942489
Formula : C5H10OS Boiling Point : -
Linear Structure Formula :- InChI Key :YODQQARABJQLIP-UHFFFAOYSA-N
M.W : 118.20 Pubchem ID :576296
Synonyms :

Calculated chemistry of [ 29683-23-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 32.79
TPSA : 45.53 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.49
Log Po/w (XLOGP3) : 0.75
Log Po/w (WLOGP) : 0.87
Log Po/w (MLOGP) : 0.76
Log Po/w (SILICOS-IT) : 1.61
Consensus Log Po/w : 1.1

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.05
Solubility : 10.6 mg/ml ; 0.0901 mol/l
Class : Very soluble
Log S (Ali) : -1.29
Solubility : 6.12 mg/ml ; 0.0518 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.52
Solubility : 35.6 mg/ml ; 0.301 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.22

Safety of [ 29683-23-6 ]

Signal Word:Danger Class:9
Precautionary Statements:P273-P280-P305+P351+P338-P391-P501 UN#:3077
Hazard Statements:H302-H318-H410 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 29683-23-6 ]

* 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 [ 29683-23-6 ]

[ 29683-23-6 ] Synthesis Path-Downstream   1~4

  • 2
  • [ 29683-23-6 ]
  • [ 881025-65-6 ]
  • [ 194152-05-1 ]
  • 3
  • [ 29683-23-6 ]
  • [ 21642-98-8 ]
  • 4-methoxy-2-oxo-1-(tetrahydro-2H-thiopyran-4-yl)-1,2-dihydropyridine-3-carbonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
320 mg With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran; at 10 - 35℃;Inert atmosphere; To a mixture of <strong>[21642-98-8]4-methoxy-2-oxo-1,2-dihydropyridine-3-carbonitrile</strong> (1.00 g), tetrahydro-2H-thiopyran-4-ol (1.18 g), triphenylphosphine (2.62 g) and tetrahydrofuran (30 mL) was added dropwise diisopropyl azodicarboxylate (2.02 g) at room temperature under nitrogen atmosphere, and the mixture was stirred overnight at room temperature. The reaction mixture was diluted with saturated aqueous sodium hydrogen carbonate solution, and the mixture was extracted twice with ethyl acetate. The extracts were combined, washed with saturated brine, and dried over anhydrous magnesium sulfate, and the solvent was evaporated under reduced pressure. The residue was purified by silica gel column chromatography (ethyl acetate/hexane) to give the title compound (320 mg). MS (ESI+): [M+H]+ 250.9
  • 4
  • [ 29683-23-6 ]
  • [ 21642-98-8 ]
  • 1-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-4-methoxy-2-oxo-1,2-dihydropyridine-3-carbonitrile [ No CAS ]
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