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[ CAS No. 36768-62-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 36768-62-4
Chemical Structure| 36768-62-4
Structure of 36768-62-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 36768-62-4 ]

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Product Details of [ 36768-62-4 ]

CAS No. :36768-62-4 MDL No. :MFCD00005984
Formula : C9H20N2 Boiling Point : -
Linear Structure Formula :C5H6N(CH3)4NH2 InChI Key :FTVFPPFZRRKJIH-UHFFFAOYSA-N
M.W : 156.27 Pubchem ID :37524
Synonyms :

Calculated chemistry of [ 36768-62-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 52.76
TPSA : 38.05 ?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) : -6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.16
Log Po/w (XLOGP3) : 0.65
Log Po/w (WLOGP) : 0.87
Log Po/w (MLOGP) : 1.22
Log Po/w (SILICOS-IT) : 1.28
Consensus Log Po/w : 1.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.22
Solubility : 9.45 mg/ml ; 0.0605 mol/l
Class : Very soluble
Log S (Ali) : -1.02
Solubility : 14.8 mg/ml ; 0.0945 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.24
Solubility : 0.895 mg/ml ; 0.00573 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.49

Safety of [ 36768-62-4 ]

Signal Word:Danger Class:8
Precautionary Statements:P234-P273-P280-P301+P312-P303+P361+P353-P305+P351+P338 UN#:2735
Hazard Statements:H290-H302-H314-H412 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 36768-62-4 ]

* 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 [ 36768-62-4 ]

[ 36768-62-4 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 36768-62-4 ]
  • [ 2351-36-2 ]
  • C30H44N4O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
76% With triethylamine; lithium chloride; In DMF (N,N-dimethyl-formamide); at 0 - 65℃; for 5h; 83.75 g (0.26 mole) of 4-amino-2,2,6,6-tetramethylpiperidine are dissolved in 350 ml of N,N-dimethyl formamide, in a 750 ml round bottomed 3 necked reaction flask with stirrer, thermometer, funnel and reflux-condenser. 30.71 g (0.304 mole) and 8.5 g (0.2 mole) of lithium chloride are added under constant stirring at room temperature. The solution is cooled to 0 C. and during 1 hour 65.8 g (0.26 mole) of naphthalene-2,6-dicarbonyl-dichloride are added in small portions under vigourous stirring. A faintly yellow suspension results. The reaction mass is kept at 0-5 C. for 1 hour. Within a further hour, the temperature is raised to room temperature and then the whole is kept at 65 C for further 2 hours. The reaction product is then diluted with 200 ml of isopropanol/water (1/4). The reaction mixture is then poured on 600 ml of water, under stirring. Then, the solid residue is filtered off and subsequently washed with several portions of isopropanol/water (1/1). Afterwards, the solid is dried in a vacuum drier at 80 C. for 15 hours. The desired product is obtained as a colourless powder. Yield: 76, 1 g (=76% of theory). Melting-point: higher than 300 C.
  • 2
  • [ 36768-62-4 ]
  • [ 957230-70-5 ]
  • 5-bromo-N2-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazine-2,3-diamine [ No CAS ]
YieldReaction ConditionsOperation in experiment
54% With N-ethyl-N,N-diisopropylamine; In ethanol; at 180℃; for 3.5h;Microwave irradiation; Step 1: To a solution of <strong>[957230-70-5]3,6-dibromopyrazin-2-amine</strong> (504 mg, 2 mmol) and 2, 2,6,6-tetramethylpiperidin-4-amine (0.35 mL, 2 mmol) in EtOH (2 mL) was added DIEA (0.38 mL, 2 mmol). The reaction mixture was subjected to microwave irradiation at 180 C for 3.5 h. The reaction mixture was cooled and concentrated. The residue was purified by silica gel column chromatography eluting with a MeOH (2.5% NH40H)/CH2Cl2 gradient (0-30% MeOH/NH4OH) to provide 5-bromo-N2-(2, 2, 6, 6-tetramethylpiperidin-4-yl)pyrazine-2, 3-diamine (0.35 g, 54%). MS m/z 328.0, 330.0 [M+H]+.
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