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[ CAS No. 1152112-99-6 ] {[proInfo.proName]}

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Chemical Structure| 1152112-99-6
Chemical Structure| 1152112-99-6
Structure of 1152112-99-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1152112-99-6 ]

CAS No. :1152112-99-6 MDL No. :MFCD18250093
Formula : C6H12N2O Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 128.17 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 1152112-99-6 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 42.48
TPSA : 41.13 Ų

Pharmacokinetics

GI absorption : Low
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) : -7.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.39
Log Po/w (XLOGP3) : -0.25
Log Po/w (WLOGP) : -1.28
Log Po/w (MLOGP) : -0.41
Log Po/w (SILICOS-IT) : 0.37
Consensus Log Po/w : -0.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.48
Solubility : 42.7 mg/ml ; 0.333 mol/l
Class : Very soluble
Log S (Ali) : -0.16
Solubility : 89.6 mg/ml ; 0.699 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.25
Solubility : 7.13 mg/ml ; 0.0556 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.96

Safety of [ 1152112-99-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1152112-99-6 ]

* 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 [ 1152112-99-6 ]

[ 1152112-99-6 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 1152112-99-6 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
90% Stage #1: C6H12N2O With lithium aluminium tetrahydride In tetrahydrofuran at 0℃; for 18h; Reflux; Stage #2: With hydrogenchloride In 1,4-dioxane for 1h; 1.4; 3.4; 4.4 (4) The product (130g, 1.01mol) obtained in step (3) was dissolved in tetrahydrofuran (1200mL), and lithium aluminum tetrahydrogen (96g, 2.5mol) was added portion by portion under an ice bath, and the reaction was completed at room temperature for 15h, and then Heat to reflux for 3h. Cool to 0°C, add 1N sodium hydroxide (120g) dropwise and stir for 1h, add 500g of anhydrous sodium sulfate, continue to stir for 30min, suction filter, wash the filter cake with tetrahydrofuran, after filtration, dry the filtrate, filter again, keep the filtrate 2000mL. Add 6N hydrogen chloride 1.4-dioxane solution (330mL) dropwise, continue to stir for 1h, a large amount of white solids are generated, filter, filter cake tetrahydrofuran wash three times, solids are collected and dried to obtain 170g of white solids, the yield is 90.0 %.
  • 2
  • [ 2489530-98-3 ]
  • [ 1152112-99-6 ]
YieldReaction ConditionsOperation in experiment
81% With trifluoroacetic acid In dichloromethane at 25℃; for 15h; 1.3; 3.3; 4.3 (3) The product (430 g, 1.33 mol) obtained in step (2) was dissolved in dichloromethane (600 mL), trifluoroacetic acid (600 mL) was added dropwise slightly while stirring, and the mixture was stirred at room temperature for 15 hours. Add 2-methyltetrahydrofuran (1500 mL) and continue stirring for 1 h. Suction filtration, drying to obtain trifluoroacetate (383 g) dissolved in water (600 mL), and then 50% sodium hydroxide solution (300 mL) was added dropwise, keeping the temperature below 25° C. during the dropping. After dripping and stirring for 15h. Add dichloromethane (800mL), stir for 30min, separate the layers, extract the aqueous phase with dichloromethane (700mL) once, combine the organic phases, dry with anhydrous sodium sulfate, and concentrate to dryness to obtain 138g of the target product in the third step, with a yield Is 81.0%.
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