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[ CAS No. 36082-50-5 ] {[proInfo.proName]}

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Chemical Structure| 36082-50-5
Chemical Structure| 36082-50-5
Structure of 36082-50-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 36082-50-5 ]

CAS No. :36082-50-5 MDL No. :MFCD00127818
Formula : C4HBrCl2N2 Boiling Point : -
Linear Structure Formula :- InChI Key :SIKXIUWKPGWBBF-UHFFFAOYSA-N
M.W : 227.87 Pubchem ID :289973
Synonyms :

Calculated chemistry of [ 36082-50-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.75
TPSA : 25.78 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.98
Log Po/w (XLOGP3) : 2.82
Log Po/w (WLOGP) : 2.55
Log Po/w (MLOGP) : 1.6
Log Po/w (SILICOS-IT) : 3.03
Consensus Log Po/w : 2.4

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.52
Solubility : 0.0684 mg/ml ; 0.0003 mol/l
Class : Soluble
Log S (Ali) : -3.02
Solubility : 0.218 mg/ml ; 0.000957 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.74
Solubility : 0.0411 mg/ml ; 0.00018 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 36082-50-5 ]

Signal Word:Danger Class:8,6.1
Precautionary Statements:P261-P280-P301+P310-P305+P351+P338-P310 UN#:2923
Hazard Statements:H301+H311+H331-H314-H317 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 36082-50-5 ]

* 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 [ 36082-50-5 ]

[ 36082-50-5 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 36082-50-5 ]
  • [ 149423-70-1 ]
  • [ 1192712-36-9 ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; In acetonitrile; at 20.0℃; for 20.0h; To a mixture of 2,4-dichloro-5-bromopyrimidine (244 mg, 1.07 mmol) and benzyl (ls,4s)-4-aminocyclohexylcarbamate (266 mg, 1.07 mmol) in CH3CN (5 mL), DIEA (0.373 <n="192"/>mL, 2.14 mmol) was added. The mixture was stirred at room temperature for 20 h. Water and EtOAc were added. The organic phase was separated, washed with IN HCl, then with 5% NaHCCbeta, dried over Na2SO4, concentrated in vacuo to give benzyl (ls,4s)-4-(5-bromo-2- chloropyrimidin-4-ylamino)cyclohexylcarbamate
  • 2
  • [ 36082-50-5 ]
  • [ 1197953-47-1 ]
  • [ 1407520-11-9 ]
YieldReaction ConditionsOperation in experiment
66% With potassium carbonate;tetra(n-butyl)ammonium hydrogensulfate; In N,N-dimethyl-formamide; at 65℃; for 7.0h; Step 1 : Synthesis of 26A suspension of 5-bromo- 2,4-dichloropyrimidine (2.8 g, 12.3 mmol, 1.0 eq), 2- dimethylphosphonylbenzeneamine (2.08 g, 12.3 mmol, 1.0 eq), K2C03 (2.04 g, 14.8 mmol, 1 .2 eq), and nBu4HS04 (417 mg, 1 .23 mmol, 0.1 eq) in 50 mL of DMF was stirred at 65 °C for 7 hours and cooled to room temperature. After a filtration, the filtrate was evaporated to an oil, which was chromatographed (DCM/MeOH 20: 1 ) to give a yellow solid, 2.9 g, in 66percent yield.
66% With tetrabutylammonium hydrogensulfate; potassium carbonate; In N,N-dimethyl-formamide; at 65℃; for 7.0h; A suspension of 5-bromo- 2,4-dichloropyrimidine (2.8 g, 12.3 mmol, 1.0 eq), 2- dimethylphosphonylbenzeneamine (2.08 g, 12.3 mmol, 1.0 eq), K2CO3 (2.04 g, 14.8 mmol, 1.2 eq), and nBu4HS04 (417 mg, 1.23 mmol, 0.1 eq) in 50 mL of DMF was stirred at 65 °C for 7 hours and cooled to room temperature. After a filtration, the filtrate was evaporated to an oil, which was chromatographed (DCM/MeOH 20:1 ) to give a yellow solid, 2.9 g, in 66percent yield.
  • 3
  • [ 36082-50-5 ]
  • [ 5635-98-3 ]
  • 5-bromo-2-chloro-4-(2-(methoxymethyl)phenoxy)pyrimidine [ No CAS ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; In acetonitrile; at 80℃; for 0.166667h;Microwave irradiation; Example 273: Preparation of 5-bromo-2-chloro-4-(2-(methoxymethyl)phenoxy)pyrimidine5-Bromo-2,4-dichloropyrimidine (0.150 g, 0.658 mmol), <strong>[5635-98-3]2-(methoxymethyl)phenol</strong> (0.091 g, 0.658 mmol) and N-ethyl-N-isopropylpropan-2-amine (0.1 15 ml, 0.658 mmol) were mixed in acetonitrile (3 ml). The mixture was microwaved at 80 C for 10 min and then concentrated and used as-is. MS calcd for [Ci2H10BrClN2O2+H]+: 328.97, found 328.70.
  • 4
  • [ 36082-50-5 ]
  • [ 162167-97-7 ]
  • 3-[(5-bromo-2-chloropyrimidin-4-ylamino)methyl]piperidine-1-carboxylic acid tert-butyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
31% 5-Bromo-2,4-dichloro-pyrimidine (2.12 g; 9.33 mmol; 2.00 eq.) was added to a suspension of NaH (134 mg; 5.6 mmol; 1.20 eq.) in THF (16 mL) maintained at 0°C. The reaction mixture was stilTed for 5 mm before the addition of 3-Aminomethyl-piperidine-1- carboxylic acid tert-butyl ester (1.0 g; 4.67 mmol; 1.00 eq.). It was then stilTed at 0°C overnight, diluted with methanol, filtered through a celite pad and concentrated. Purification by flash chromatography on silica (EtOAc:Hexane, gradient from 0 to 100percent then MeOH:DCM, gradient from 0 to 20percent) afforded the title compound in the second eluting fraction as a white powder (587 mg, 3 1percent). 1H NMR (400 MHz, Chloroform-d) oe 8.22 (s, 1H), 4.84 (brs, 1H), 4.37 - 4.12 (m, 2H), 3.25 - 3.09 (m, 2H), 3.03 (m, 1H), 2.99 - 2.86 (m, 1H), 1.90 (m, 2H), 1.81 (m, 1H), 1.67 (m, 1H), 1.46 (s, 9H), 1.32 (m, 1H). LC/MS: 405.0 (M+1).
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