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[ CAS No. 1092394-16-5 ] {[proInfo.proName]}

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Chemical Structure| 1092394-16-5
Chemical Structure| 1092394-16-5
Structure of 1092394-16-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1092394-16-5 ]

CAS No. :1092394-16-5 MDL No. :MFCD17014843
Formula : C6H7BrN4O Boiling Point : -
Linear Structure Formula :- InChI Key :HSFWPMATVTVYPC-UHFFFAOYSA-N
M.W :231.05 Pubchem ID :46864067
Synonyms :

Calculated chemistry of [ 1092394-16-5 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 49.45
TPSA : 76.44 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.01
Log Po/w (WLOGP) : 0.98
Log Po/w (MLOGP) : 0.75
Log Po/w (SILICOS-IT) : -0.71
Consensus Log Po/w : 0.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.46
Solubility : 0.794 mg/ml ; 0.00344 mol/l
Class : Soluble
Log S (Ali) : -2.2
Solubility : 1.44 mg/ml ; 0.00624 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.76
Solubility : 40.1 mg/ml ; 0.173 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.1

Safety of [ 1092394-16-5 ]

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

Application In Synthesis of [ 1092394-16-5 ]

* 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 [ 1092394-16-5 ]
  • Downstream synthetic route of [ 1092394-16-5 ]

[ 1092394-16-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 1092394-15-4 ]
  • [ 1092394-16-5 ]
YieldReaction ConditionsOperation in experiment
89% for 10 h; Heating / reflux Reference Example 35-3; 2-amino [1,2,4] triazolo [1, 5-a]pyridin-6-ol hydrobromide; <n="186"/>A mixture of 6-methoxy [1,2, 4] triazolo [1, 5-a]pyridin-2-amine (780 mg, 4.75 mmol) and 48percent hydrobromic acid (3 inL) was stirred under refluxing conditions for 7 hr. 48percent Hydrobromic acid (2 mL) was further added, and the mixture was stirred with heating under reflux for 3 hr. The mixture was concentrated under reduced pressure, and diisopropyl ether (2 mL) and ethanol (1 mL) were added to the residue. The precipitate was collected by filtration and washed with diisopropyl ether to give the title compound (984 mg, 89percent) as a brown solid.1H-NMR (DMSO-de, 300 MHz) δ 7.53 - 7.61 (2H, m) , 8.34 (IH, dd, J = 1.8, 0.9 Hz), 10.57 (IH, br s) .
89% for 10 h; Reflux A mixture of 6-methoxy [ 1, 2, 4 ] triazolo [1, 5-a] pyridin-2- amine (780 mg, 4.75 mmol) , 48percent hydrobromic acid (3 mL) was stirred under refluxing conditions for 7 hr. 48percent Hydrobromic acid (2 mL) was further added and the mixture was stirred under refluxing conditions for 3 hr. The mixture was concentrated under reduced pressure, and diisopropyl ether (2 mL) and ethanol (1 mL) were added to the residue. The precipitate was collected by filtration, and washed with diisopropyl ether to give the title compound (984 mg, 89percent) as a brown solid.1H-NMR (DMSO-d6, 300 MHz) δ 7.53 - 7.61 (2H, m) , 8.34 (IH, dd,J = 1.8, 0.9 Hz), 10.57 (IH, br s) .
Reference: [1] Patent: WO2008/150015, 2008, A1, . Location in patent: Page/Page column 184-185
[2] Patent: WO2009/136663, 2009, A1, . Location in patent: Page/Page column 162
  • 2
  • [ 10167-97-2 ]
  • [ 1092394-16-5 ]
Reference: [1] Patent: WO2009/136663, 2009, A1,
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