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[ CAS No. 148214-56-6 ] {[proInfo.proName]}

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Chemical Structure| 148214-56-6
Chemical Structure| 148214-56-6
Structure of 148214-56-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 148214-56-6 ]

CAS No. :148214-56-6 MDL No. :MFCD09953511
Formula : C5H6BrN3O Boiling Point : -
Linear Structure Formula :- InChI Key :OFKKQTPLZJNGOF-UHFFFAOYSA-N
M.W : 204.03 Pubchem ID :45789781
Synonyms :

Calculated chemistry of [ 148214-56-6 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.63
TPSA : 61.03 Ų

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) : -6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.67
Log Po/w (XLOGP3) : 0.85
Log Po/w (WLOGP) : 0.84
Log Po/w (MLOGP) : -0.07
Log Po/w (SILICOS-IT) : 0.89
Consensus Log Po/w : 0.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.02
Solubility : 1.96 mg/ml ; 0.00958 mol/l
Class : Soluble
Log S (Ali) : -1.71
Solubility : 3.93 mg/ml ; 0.0193 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.28
Solubility : 1.07 mg/ml ; 0.00526 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.18

Safety of [ 148214-56-6 ]

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

Application In Synthesis of [ 148214-56-6 ]

* 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.

  • Upstream synthesis route of [ 148214-56-6 ]
  • Downstream synthetic route of [ 148214-56-6 ]

[ 148214-56-6 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 124-41-4 ]
  • [ 205672-25-9 ]
  • [ 148214-56-6 ]
YieldReaction ConditionsOperation in experiment
99.4% for 2 h; Reflux To a suspension of 5-bromo-2chloro-pyrimidin-4amine (137.3 g, 658 mmol) inmethanol (1 L) was added portionwise sodium methoxide (83.5 g; I .54 mol). The reactionmixture was stirred for 2 h. at reflux. The reaction mixture was concentrated to a small volume(—400 mL) and poured into a saturated solution of ammonium chloride in water (1.2 L). This mixture was allowed to stir for 15 mm, after which the water layer was extracted with ethylacetate. The combined ethyl acetate layers were washed with brine, dried over sodium sulfate, filtered and concentrated to yield 5-bromo-2-methoxypyrimidin-4-amine (133.7 g, 99.4percent).
99.4% for 2 h; Reflux (b) 5-Bromo-2-methoxv-pvrimidin-4-amine (W TJO223)To a suspension of 5-bromo-2-chloro-pyrimidin-4-amine (137.3 g, 658 mmol) inmethanol (1 L) was added portion-wise sodium methoxide (83.5 g; 1.54 mol). The reactionmixture was stirred for 2 h. at reflux. The reaction mixture was concentrated to a small volume (—‘400 mL) and poured into a saturated solution of ammonium chloride in water (1.2 L). This mixture was allowed to stir for 15 mm, after which the water layer was extracted with ethyl acetate. The combined ethyl acetate layers were washed with brine, dried oversodium sulfate, filtered and concentrated to yield 5-bromo-2-methoxypyrimidin-4-amine(133.7 g, 99.4percent).
Reference: [1] Patent: WO2015/155042, 2015, A1, . Location in patent: Page/Page column 24; 25
[2] Patent: WO2016/166255, 2016, A1, . Location in patent: Page/Page column 29
  • 2
  • [ 56686-16-9 ]
  • [ 148214-56-6 ]
Reference: [1] Journal of the American Chemical Society, 1934, vol. 56, p. 134,138
  • 3
  • [ 148214-56-6 ]
  • [ 2240-25-7 ]
Reference: [1] Journal of the American Chemical Society, 1934, vol. 56, p. 134,138
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