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[ CAS No. 866327-72-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 866327-72-2
Chemical Structure| 866327-72-2
Chemical Structure| 866327-72-2
Structure of 866327-72-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 866327-72-2 ]

CAS No. :866327-72-2 MDL No. :MFCD25968076
Formula : C7H6Br2N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :VLUNGFXWFUJWMG-UHFFFAOYSA-N
M.W : 309.94 Pubchem ID :67188344
Synonyms :

Calculated chemistry of [ 866327-72-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.02
TPSA : 52.08 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.97
Log Po/w (XLOGP3) : 1.26
Log Po/w (WLOGP) : 1.73
Log Po/w (MLOGP) : 0.7
Log Po/w (SILICOS-IT) : 2.12
Consensus Log Po/w : 1.56

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.7
Solubility : 0.62 mg/ml ; 0.002 mol/l
Class : Soluble
Log S (Ali) : -1.95
Solubility : 3.46 mg/ml ; 0.0112 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.47
Solubility : 0.106 mg/ml ; 0.000342 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.26

Safety of [ 866327-72-2 ]

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 [ 866327-72-2 ]

* 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 [ 866327-72-2 ]
  • Downstream synthetic route of [ 866327-72-2 ]

[ 866327-72-2 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 41110-33-2 ]
  • [ 193966-70-0 ]
  • [ 866327-72-2 ]
Reference: [1] Journal of Medicinal Chemistry, 2002, vol. 45, # 18, p. 3878 - 3890
  • 2
  • [ 41110-33-2 ]
  • [ 866327-72-2 ]
YieldReaction ConditionsOperation in experiment
31% With N-Bromosuccinimide; dibenzoyl peroxide In tetrachloromethane for 18 h; Heating / reflux 5-Methyl-pyrazine-2-carboxylic acid methyl ester (1.60 g, 10.5 mmol; Macdonald, S. J. F. et al. J.Med.Chem. 2002, 45(18):3878-3890.), N-bromosuccinimide (5.62 g, 31.6 mmol), and dibenzoyl peroxide (0.255 g, 1.05 mmol) were dissolved in CCl4 (80 mL). The mixture was heated at reflux for 18 h. The reaction mixture was cooled and washed with 10percent aq. Na2SO3 (2.x.20 mL) and H2O (1.x.30 mL). The organic phase was dried over Na2SO4, filtered, and concentrated to yield a brown oily crude material (2.41 g). The crude product was purified (SiO2: 0-20percent ethyl acetate/hexanes) to give the title compound (1.00 g, 31percent).
Reference: [1] Patent: US2005/222151, 2005, A1, . Location in patent: Page/Page column 19
  • 3
  • [ 41110-33-2 ]
  • [ 193966-70-0 ]
  • [ 866327-72-2 ]
Reference: [1] Journal of Medicinal Chemistry, 2002, vol. 45, # 18, p. 3878 - 3890
  • 4
  • [ 5521-55-1 ]
  • [ 866327-72-2 ]
Reference: [1] Journal of Medicinal Chemistry, 2002, vol. 45, # 18, p. 3878 - 3890
  • 5
  • [ 64-17-5 ]
  • [ 866327-72-2 ]
  • [ 710322-57-9 ]
Reference: [1] Patent: US2005/222151, 2005, A1, . Location in patent: Page/Page column 19-20
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