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[ CAS No. 5426-59-5 ] {[proInfo.proName]}

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Chemical Structure| 5426-59-5
Chemical Structure| 5426-59-5
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Product Details of [ 5426-59-5 ]

CAS No. :5426-59-5 MDL No. :MFCD00548197
Formula : C9H7BrN2O Boiling Point : -
Linear Structure Formula :- InChI Key :MNYWPPKPTICBPZ-UHFFFAOYSA-N
M.W : 239.07 Pubchem ID :135408795
Synonyms :

Calculated chemistry of [ 5426-59-5 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.11
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 55.03
TPSA : 45.75 Ų

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) : -6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.6
Log Po/w (XLOGP3) : 1.86
Log Po/w (WLOGP) : 1.99
Log Po/w (MLOGP) : 2.16
Log Po/w (SILICOS-IT) : 3.19
Consensus Log Po/w : 2.16

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.06
Solubility : 0.207 mg/ml ; 0.000864 mol/l
Class : Soluble
Log S (Ali) : -2.44
Solubility : 0.864 mg/ml ; 0.00361 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.48
Solubility : 0.0079 mg/ml ; 0.000033 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.76

Safety of [ 5426-59-5 ]

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

Application In Synthesis of [ 5426-59-5 ]

* 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.

  • Upstream synthesis route of [ 5426-59-5 ]
  • Downstream synthetic route of [ 5426-59-5 ]

[ 5426-59-5 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 108-24-7 ]
  • [ 5794-88-7 ]
  • [ 5426-59-5 ]
YieldReaction ConditionsOperation in experiment
60%
Stage #1: for 1 h; Heating / reflux
Stage #2: for 4 h; Heating / reflux
Stage #3: for 0.5 h; Heating / reflux
The bromoanthranilic acid was refluxed in liquid ammonia (10 mL/g) for 1 h. The solution was then evaporated to low bulk and the residue mixed with acetic anhydride (2 mL/g) and refluxed 4 h. Water was added, the mixture boiled for 30 min and 20percent sodium hydroxide sol. was then added until a clear solution formed. Ammonium carbonate was added to the hot solution until a precipitate formed. The mixture was held at 4° C. for 16 h before the precipitate was filtered out, washed with water and dried in vacuum (yield 60percent)
Reference: [1] Patent: US2009/69320, 2009, A1, . Location in patent: Page/Page column 76
[2] Journal of the American Chemical Society, 1906, vol. 28, p. 101
  • 2
  • [ 189634-99-9 ]
  • [ 5426-59-5 ]
Reference: [1] Synthetic Communications, 1997, vol. 27, # 12, p. 2065 - 2068
[2] Journal of the American Chemical Society, 1906, vol. 28, p. 101
[3] Journal of the American Chemical Society, 1906, vol. 28, p. 101
  • 3
  • [ 21740-00-1 ]
  • [ 124-42-5 ]
  • [ 5426-59-5 ]
Reference: [1] Green Chemistry, 2009, vol. 11, # 11, p. 1881 - 1888
  • 4
  • [ 610-71-9 ]
  • [ 124-42-5 ]
  • [ 5426-59-5 ]
Reference: [1] Applied Organometallic Chemistry, 2014, vol. 28, # 9, p. 661 - 665
  • 5
  • [ 64-17-5 ]
  • [ 16313-66-9 ]
  • [ 5426-59-5 ]
Reference: [1] Tetrahedron Letters, 2018, vol. 59, # 21, p. 2099 - 2102
  • 6
  • [ 38985-79-4 ]
  • [ 5426-59-5 ]
Reference: [1] ACS Medicinal Chemistry Letters, 2015, vol. 6, # 3, p. 308 - 312
  • 7
  • [ 19165-25-4 ]
  • [ 5426-59-5 ]
Reference: [1] Journal of Chemical & Engineering Data, 1981, vol. 26, # 1, p. 103 - 104
  • 8
  • [ 78-39-7 ]
  • [ 5794-88-7 ]
  • [ 5426-59-5 ]
Reference: [1] Journal of Medicinal Chemistry, 2018, vol. 61, # 16, p. 7261 - 7272
  • 9
  • [ 5794-88-7 ]
  • [ 5426-59-5 ]
Reference: [1] Journal of Chemical & Engineering Data, 1981, vol. 26, # 1, p. 103 - 104
[2] ACS Medicinal Chemistry Letters, 2015, vol. 6, # 3, p. 308 - 312
  • 10
  • [ 623-11-0 ]
  • [ 5426-59-5 ]
Reference: [1] Proceedings - Indian Academy of Sciences, Section A, 1941, vol. 13, p. 50[2] Chem.Abstr., 1941, p. 5502
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