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[ CAS No. 50534-42-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 50534-42-4
Chemical Structure| 50534-42-4
Structure of 50534-42-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 50534-42-4 ]

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Product Details of [ 50534-42-4 ]

CAS No. :50534-42-4 MDL No. :MFCD13561578
Formula : C6H16Cl2N2 Boiling Point : -
Linear Structure Formula :- InChI Key :LCPKWRSLMCUOOZ-UHFFFAOYSA-N
M.W : 187.11 Pubchem ID :22120278
Synonyms :

Calculated chemistry of [ 50534-42-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.38
TPSA : 15.27 ?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) : -6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.63
Log Po/w (WLOGP) : 1.13
Log Po/w (MLOGP) : 0.9
Log Po/w (SILICOS-IT) : 0.34
Consensus Log Po/w : 0.8

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.96
Solubility : 2.05 mg/ml ; 0.0109 mol/l
Class : Very soluble
Log S (Ali) : -1.56
Solubility : 5.11 mg/ml ; 0.0273 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.86
Solubility : 25.6 mg/ml ; 0.137 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.81

Safety of [ 50534-42-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 50534-42-4 ]

* 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 [ 50534-42-4 ]

[ 50534-42-4 ] Synthesis Path-Downstream   1~9

  • 1
  • [ 69478-77-9 ]
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  • 2
  • [ 1258943-44-0 ]
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  • [ 1258943-45-1 ]
  • 3
  • [ 1421372-08-8 ]
  • [ 50534-42-4 ]
  • [ 1421372-07-7 ]
YieldReaction ConditionsOperation in experiment
61% With N-ethyl-N,N-diisopropylamine; In N,N-dimethyl acetamide; at 140.0℃; for 0.5h;Microwave irradiation; (3R)-N,N-Dimethylpyrrolidin-3-amine dihydrochloride (90 mg, 0.48 mmol) was added to a suspension of 5-chloro-N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-amine (Intermediate 20, 200 mg, 0.48 mmol) and DIPEA (0.250 mL, 1.45 mmol) in DMA (3 mL). This mixture was heated at 140C in a microwave for 0.5h. The mixture was then diluted with CH3OH and absorbed onto an SCX column, washed with CH3OH and eluted with 1:1 methanolic ammonia in CH2Cl2. Fractions containing the product were combined and concentrated in vacuo. Purification by FCC, eluting with 1.5% 7N methanolic ammonia in CH2Cl2 gave the title compound (149 mg, 61%) as an orange foam; 1H NMR: 1.76-1.89 (1H, m), 2.14-2.25 (7H, m), 2.69-2.84 (1H, m), 3.12-3.27 (3H, m), 3.41-3.53 (1H, m), 3.89 (3H, s), 6.56 (1H, s), 7.13 (1H, td), 7.26-7.38 (1H, m), 8.06 (1H, s), 8.40-8.43 (2H, m), 8.73 (1H, s), 8.85 (1H, d), 8.95 (1H, s); m/z: ES+ MH+ 509.5.
  • 4
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  • [ 1421373-41-2 ]
  • 5
  • [ 50534-42-4 ]
  • [ 1421372-06-6 ]
  • 6
  • N-(4-(5-(difluoromethyl)-1,3,4-oxadiazol-2-yl)benzyl)-N-phenylethenesulfonamide [ No CAS ]
  • [ 50534-42-4 ]
  • (R)-N-(4-(5-(difluoromethyl)-1,3,4-oxadiazol-2-yl)benzyl)-2-(3-(dimethylamino)pyrrolidin-1-yl)-N-phenylethane-1-sulfonamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
63.5% With N-ethyl-N,N-diisopropylamine; In dichloromethane; at 20.0℃; for 18.0h; A solution of N(4-(5-(difluoromethyl)- 1,3 ,4-oxadiazol-2-yl)benzyl)-N-phenylethenesulfonamide(0.100 g, 0.255 mmol), <strong>[50534-42-4](R)-(+)-3-(dimethylamino)pyrrolidine dihydrochloride</strong> (0.096 g, 0.511 mmol) and N-,N-diisopropylethylamine (0.176 mL, 1.022 mmol) in dichloromethane (5 mL) was stirred at the room temperature for 18 hr. Then, water was added to the reaction mixture, followed by extraction with dichloromethane. Theorganic layer was washed with aqueous saturated sodium chloride solution, dried with anhydrous MgSO4, filtered, and concentrated in vacuo. The residue was chromatographed (Si02, 12 g cartridge; methanol / dichloromethane = 3 % to 5 %) to give (R)-N-(4-(5-(difluoromethyl)- 1,3 ,4-oxadiazol-2-yl)benzyl)-2-(3-(dimethylamino)pyrro lidin-1-yl)-N-phenylethane-1-sulfonamide as white solid (0.082 g, 63.5 %).?H NMR (700 MHz, CDC13) oe 8.00 (d, 2 H, J = 8.5 Hz), 7.44 (d, 2 H, J = 8.5 Hz),7.33 - 7.24 (m, 5 H), 6.90 (t, 1 H, J= 51.7 Hz), 4.96 (s, 2 H), 3.28 (t, 2 H, JJ= 7.5Hz), 3.05 - 2.98 (m, 2 H), 2.97 - 2.90 (m, 2 H), 2.78 - 2.59 (m, 2 H), 2.47 (m, 1 H),2.27 (s, 6 H), 2.06 - 1.98 (m, 1 H), 1.79 (m, 1 H) ; LRMS (ES) mlz 506.4 (M÷+1).
  • 7
  • [ 400-74-8 ]
  • [ 50534-42-4 ]
  • (R)-N,N-dimethyl-1-(4-nitro-2-(trifluoromethyl)phenyl)pyrrolidin-3-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In acetonitrile; at 80.0℃; 1-Fluoro-4-nitro-2- (trifluoromethyl) benzene(300 mg, 1.4 mmol), (R) - (+) - 3-dimethylaminopyrrolidine dihydrochloride(261 mg, 1.4 mmol) was dissolved in acetonitrile (20 mL) and potassium carbonate (387 mg, 2.8 mmol) was added. The reaction system at 80 C overnight, then allowed to cool. The reaction mixture was poured into water (10 mL) and extracted with ethyl acetate (3 x 20 mL). The organic phase is collected, dried over Na2SO4, filtered and concentrated to dryness. The crude title compound (320 mg) was used as a yellow solid for the next reaction.
  • 8
  • [ 50534-42-4 ]
  • (R)-1-(4-amino-2-(trifluoromethyl) phenyl)-N, N-dimethylpyrrolidin-3-amine [ No CAS ]
  • 9
  • [ 50534-42-4 ]
  • (R)-N-{4-[3-(dimethylamino)pyrrolidin-1-yl]-3-(trifluoromethyl)phenyl}-3-(2-{imidazo[1,2-b]pyridazin-3-yl}ethynyl)-4-methylbenzamide [ No CAS ]
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