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[ CAS No. 5098-14-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 5098-14-6
Chemical Structure| 5098-14-6
Structure of 5098-14-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 5098-14-6 ]

CAS No. :5098-14-6 MDL No. :MFCD00012848
Formula : C10H11N3O3S Boiling Point : -
Linear Structure Formula :- InChI Key :MEUWQVWJLLBVQI-UHFFFAOYSA-N
M.W : 253.28 Pubchem ID :563049
Synonyms :

Calculated chemistry of [ 5098-14-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 1
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 60.01
TPSA : 136.35 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -9.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.82
Log Po/w (XLOGP3) : -2.22
Log Po/w (WLOGP) : 1.68
Log Po/w (MLOGP) : -0.26
Log Po/w (SILICOS-IT) : 0.64
Consensus Log Po/w : 0.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.21
Solubility : 157.0 mg/ml ; 0.621 mol/l
Class : Very soluble
Log S (Ali) : -0.11
Solubility : 196.0 mg/ml ; 0.775 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.13
Solubility : 1.88 mg/ml ; 0.00741 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.11

Safety of [ 5098-14-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302+H312+H332 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 5098-14-6 ]

* 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 [ 5098-14-6 ]

[ 5098-14-6 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 43083-12-1 ]
  • [ 5098-14-6 ]
  • [ 245660-15-5 ]
  • [ 1019654-30-8 ]
YieldReaction ConditionsOperation in experiment
Part B; Trimethyl orthobutyrate (7.35 mL, 45.8 mmol) was added to a solution of aminomalonitrile/7-toIuenesuIfonate (11.6 g, 45.8 mmol) and triethylamine (6.4 mL, 46 mmol) in tetrahydrofuran (200) mL at room temperature. The solution was heated at reflux for 35 minutes, then was allowed to cool to room temperature. The solution was cooled to 0 0C and a solution of 4-[/er/-butyl(dimethyl)silyl]oxy}butan-l -amine (9.34 g, 45.9 mmol) and triethylamine (6.4 mL) in tetrahydrofuran (50 mL) was added. The reaction was stirred at room temperature for 18 hours, then was concentrated under reduced pressure. The residue was partitioned between ethyl acetate (200 mL) and water (50 mL). The organic phase was washed with water (50 mL) and brine (50 mL), dried over sodium sulfate, filtered, and concentrated under reduced pressure. The crude product was purified by flash chromatography (silica gel, gradient elution with 2-4% methanol in dichloromethane) to afford 7.32 g of 5-amino-l-(4-{(/ert-butyl(dimethyl)silyl]oxy}butyl)- 2-propyl-lH-imidazole-4-carbonitrile.
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