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[ CAS No. 21419-48-7 ] {[proInfo.proName]}

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Chemical Structure| 21419-48-7
Chemical Structure| 21419-48-7
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Product Details of [ 21419-48-7 ]

CAS No. :21419-48-7 MDL No. :MFCD02228849
Formula : C8H6BrN3 Boiling Point : -
Linear Structure Formula :- InChI Key :FHCKWLXHKAPOBN-UHFFFAOYSA-N
M.W :224.06 Pubchem ID :728935
Synonyms :

Calculated chemistry of [ 21419-48-7 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.64
TPSA : 51.8 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) : -6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.74
Log Po/w (XLOGP3) : 1.97
Log Po/w (WLOGP) : 1.98
Log Po/w (MLOGP) : 1.81
Log Po/w (SILICOS-IT) : 1.89
Consensus Log Po/w : 1.88

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.09
Solubility : 0.183 mg/ml ; 0.000819 mol/l
Class : Soluble
Log S (Ali) : -2.68
Solubility : 0.465 mg/ml ; 0.00207 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.83
Solubility : 0.0332 mg/ml ; 0.000148 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.53

Safety of [ 21419-48-7 ]

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 [ 21419-48-7 ]

* 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 [ 21419-48-7 ]
  • Downstream synthetic route of [ 21419-48-7 ]

[ 21419-48-7 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 4692-98-2 ]
  • [ 21419-48-7 ]
YieldReaction ConditionsOperation in experiment
82%
Stage #1: With ammonia In N,N-dimethyl-formamide at 20℃; for 0.25 h;
Ammonia gas was bubbled through a solution of 6-bromoisotoic anhydride (2 g, 8.26 mmol) in DMF (20 mL) at r.t. for 15 min. The solution was then degassed by bubbling nitrogen into the solution for 5 min also removing (NH4)CO3 which was formed. The resulting solution was cooled to O0C and POCI3 (2 mL) was added dropwise. Upon complete addition the reaction was warmed to 5O0C for 30 minutes and then cooled to r.t. To the cooled solution were added water (6 mL) and 35percent ammonium hydroxide (9 mL).The resulting solution was heated at 1000C for 1 h and then allowed to cool to r.t. EPO <DP n="41"/>where a white precipitate formed. The solid was collected by filtration to give the product as a white solid (1.51 g, 82percent). C8H6BrN3 MS(ES+) m/e 224 [M+H]+
Reference: [1] Patent: WO2007/38331, 2007, A2, . Location in patent: Page/Page column 39-40
  • 2
  • [ 39263-32-6 ]
  • [ 77287-34-4 ]
  • [ 21419-48-7 ]
YieldReaction ConditionsOperation in experiment
90% at 200℃; for 1 h; Microwave irradiation; Sealed vial General procedure: Method A: Benzonitriles were suspended in formamide (40 equiv) and InCl3 (1 equiv), or not, in a sealed vial and were irradiated at 400 W under microwaves. The residue was cooled to room temperature, filtrated, washed with water and dried.
Reference: [1] Tetrahedron, 2011, vol. 67, # 26, p. 4852 - 4857
  • 3
  • [ 304858-65-9 ]
  • [ 122-51-0 ]
  • [ 21419-48-7 ]
Reference: [1] Angewandte Chemie - International Edition, 2014, vol. 53, # 1, p. 305 - 309[2] Angew. Chem., 2014, vol. 126, # 1, p. 311 - 315,5
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