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[ CAS No. 75336-86-6 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
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Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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Chemical Structure| 75336-86-6
Chemical Structure| 75336-86-6
Structure of 75336-86-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 75336-86-6 ]

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Product Details of [ 75336-86-6 ]

CAS No. :75336-86-6 MDL No. :MFCD00192317
Formula : C5H12N2 Boiling Point : -
Linear Structure Formula :- InChI Key :JOMNTHCQHJPVAZ-RXMQYKEDSA-N
M.W : 100.16 Pubchem ID :7330434
Synonyms :

Calculated chemistry of [ 75336-86-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 37.47
TPSA : 24.06 ?2

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) : -7.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.49
Log Po/w (XLOGP3) : -0.43
Log Po/w (WLOGP) : -1.19
Log Po/w (MLOGP) : -0.16
Log Po/w (SILICOS-IT) : 0.78
Consensus Log Po/w : 0.1

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.19
Solubility : 64.7 mg/ml ; 0.645 mol/l
Class : Very soluble
Log S (Ali) : 0.39
Solubility : 246.0 mg/ml ; 2.45 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.17
Solubility : 6.77 mg/ml ; 0.0676 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.44

Safety of [ 75336-86-6 ]

Signal Word:Danger Class:4.1
Precautionary Statements:P210-P240-P241-P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P370+P378-P403+P233-P405-P501 UN#:1325
Hazard Statements:H228-H315-H319-H335 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 75336-86-6 ]

* 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 [ 75336-86-6 ]

[ 75336-86-6 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 75336-86-6 ]
  • [ 34259-99-9 ]
  • [ 943326-07-6 ]
YieldReaction ConditionsOperation in experiment
9% at 100℃; for 20h; b) Synthesis of (R)-4-(3-methylpiperazine-1-yl)thiazol 10.0 g (100 mmol) (R)-2-methylpiperazine were fused at 100 C. 2.7 g (16.8 mmol) <strong>[34259-99-9]4-bromothiazol</strong> was added in portions to this fusion over a period of 2 h. Stirring was subsequently performed for 18 h at 100 C. After cooling to RT, the residue was received in 10% aq. hydrochloric acid and washed with AE. Alkalic adjustment was subsequently performed with a 10% aq. NaOH sol. (pH>12) and extracted with DCM. The organic phase was dried over MgSO4, filtered and concentrated in a vacuum. CC (SiO2, DCM/MeOH 9:1) was performed with the residue, whereby 277 mg (1.5 mmol, 9%) (R)-4-(3-methylpiperazine-1-yl)thiazol was obtained.
  • 2
  • [ 22280-60-0 ]
  • [ 75336-86-6 ]
  • [ 1146979-82-9 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In N,N-dimethyl-formamide; at 20℃; for 16h; I. Preparation of intermediate compounds IV; Preparation Example 1 : (R)-4-{5-[4-((S)-2-Fluoro-1-methyl-ethyl)-benzenesulfonyl- aminoj-theta-methyl-pyridin^-ylj^-methyl-piperazine-i-carboxylic acid tert-butyl ester; 1.1 (R)-2-Methyl-4-(6-methyl-5-nitro-pyridin-2-yl)-piperazine; 0.72 g of (R)-2-methyl-piperazine (4.17 mmol) were dissolved in 10 ml. of N, N- dimethylformamide. 1.165 g of potassium carbonate (8.43 mmol) and 0.44 g of <strong>[22280-60-0]6-chloro-2-methyl-3-nitro-pyridine</strong> were added and the mixture was stirred for 16 h at room temperature. The solvent was evaporated under reduced pressure and the residue was partitioned between water and diethyl ether. The aqueous layer was extracted with diethyl ether and the combined organic phases washed with water, dried over sodium sulfate, filtered and the filtrate was evaporated to dryness to yield 0.85 g of the titel compound.ESI-MS: 237.1 [M+H]+
  • 3
  • [ 34584-69-5 ]
  • [ 75336-86-6 ]
  • [ 1204978-32-4 ]
YieldReaction ConditionsOperation in experiment
49% With potassium carbonate; In N,N-dimethyl-formamide; at 60℃; for 48h; Solid K2CO3 (10 g, 72.4 mmol, 1.8 eq) is added to a solution of (R)-2-methyl-piperazine (4.00 g, 40 mmol, 1 eq) and <strong>[34584-69-5]3,6-dichloro-4,5-dimethyl-pyridazine</strong> (8 g, 45.2 mml, 1.1 eq) in DMF (50 mL), and the resulting solution is stirred at 60° C. for 48 h. The reaction mixture is concentrated to 1/2 volume under reduced pressure and the minimum water (ca. 15 mL) required to dissolve the solid salts is added, followed by the addition of dichloromethane (100 mL). The organic layer is separated, dried over sodium sulfate and concentrated under reduced pressure, then purified by silica gel column chromatography (2percent-20percent MeOH/CH2Cl2) to yield the desired compound as a white solid (4.7 g, 49percent).1H NMR (400 MHz, CDCl3) delta=3.08-3.21 (m, 2H), 2.73-2.92 (m, 4H,) 2.47 (dd, J=12.4 Hz, 10.2 Hz, 1H), 2.13 (s, 3H), 2.07 (s, 3H), 0.93 (d, J=6.3 Hz, 3H).HR MS (m/z, MH+): meas. 241.1218.
  • 4
  • [ 34584-69-5 ]
  • [ 75336-86-6 ]
  • [ 52334-81-3 ]
  • [ 1204978-49-3 ]
YieldReaction ConditionsOperation in experiment
37% Combine <strong>[34584-69-5]3,6-dichloro-4,5-dimethyl-pyridazine</strong> (100 mg, 0.554 mmol), (R)-2-methylpiperazine (85 mg, 0.831 mmol), potassium carbonate (383 mg, 2.77 mmol) and DMF (1 mL) in vial. Heat in the microwave at 120° C. for 3.25 h. Add 2-chloro-5-trifluoromethylpyridine (181 mg, 0.997 mmol) and heat at 180° C. for 30 min. The crude reaction is purified directly by flash chromatography on silica gel (0-40percent EtOAc in heptanes) to afford the title compound as a light yellow solid (78 mg, 37percent).MS (m/z, MH+) meas. 386.4
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