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[ CAS No. 832735-60-1 ] {[proInfo.proName]}

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Chemical Structure| 832735-60-1
Chemical Structure| 832735-60-1
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Product Details of [ 832735-60-1 ]

CAS No. :832735-60-1 MDL No. :MFCD09994418
Formula : C6H4BrN3 Boiling Point : -
Linear Structure Formula :- InChI Key :JDEILNJRIPGRER-UHFFFAOYSA-N
M.W : 198.02 Pubchem ID :23115966
Synonyms :

Calculated chemistry of [ 832735-60-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.69
TPSA : 30.19 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) : -6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.57
Log Po/w (XLOGP3) : 1.87
Log Po/w (WLOGP) : 1.49
Log Po/w (MLOGP) : 1.49
Log Po/w (SILICOS-IT) : 1.2
Consensus Log Po/w : 1.52

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.91
Solubility : 0.243 mg/ml ; 0.00123 mol/l
Class : Soluble
Log S (Ali) : -2.13
Solubility : 1.48 mg/ml ; 0.00749 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.57
Solubility : 0.533 mg/ml ; 0.00269 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.7

Safety of [ 832735-60-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 832735-60-1 ]

* 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 [ 832735-60-1 ]
  • Downstream synthetic route of [ 832735-60-1 ]

[ 832735-60-1 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 64-18-6 ]
  • [ 1019918-39-8 ]
  • [ 832735-60-1 ]
YieldReaction ConditionsOperation in experiment
90% at 100℃; Compound 41.2. 7-Bromo-[l ,2,4]triazolo[4,3-]pyridine. 4-Bromo-2- hydrazinylpyridine (compound 41.1) was suspended in formic acid (3 mL). The mixture was heated at 100 °C for one hour, then upon complete reaction, the mixture cooled to room temperature. The volatile organics were removed under reduced pressure, then water (50 mL) was added to the residue. The solids that formed were filtered, washed with water and dried under reduced pressure at 50 °C to give 1.68 g (90percent) of the title compound as an off-white solid, m/z (ES+) 198, 200 (M+H)+.
90% at 100℃; for 1 h; Compound 41.2. 7-Bromo-[l,2,4]triazolo[4,3-]pyridine. 4-Bromo-2- hydrazinylpyridine (compound 41.1) was suspended in formic acid (3 mL). The mixture was heated at 100 °C for one hour, then upon complete reaction, the mixture cooled to room temperature. The volatile organics were removed under reduced pressure, then water (50 mL) was added to the residue. The solids that formed were filtered, washed with water and dried under reduced pressure at 50 °C to give 1.68 g (90percent) of the title compound as an off-white solid, m/z (ES+) 198, 200 (M+H)+.
Reference: [1] Patent: WO2014/8197, 2014, A1, . Location in patent: Page/Page column 110
[2] Patent: WO2015/95767, 2015, A1, . Location in patent: Page/Page column 125
[3] Patent: WO2010/89303, 2010, A1, . Location in patent: Page/Page column 71
  • 2
  • [ 128071-98-7 ]
  • [ 832735-60-1 ]
Reference: [1] Patent: WO2014/8197, 2014, A1,
[2] Patent: WO2015/95767, 2015, A1,
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