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[ CAS No. 89167-24-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 89167-24-8
Chemical Structure| 89167-24-8
Chemical Structure| 89167-24-8
Structure of 89167-24-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 89167-24-8 ]

CAS No. :89167-24-8 MDL No. :MFCD09971401
Formula : C5H3BrN4 Boiling Point : -
Linear Structure Formula :- InChI Key :VEPBELSFCORKNT-UHFFFAOYSA-N
M.W : 199.01 Pubchem ID :15866980
Synonyms :

Calculated chemistry of [ 89167-24-8 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.48
TPSA : 43.08 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) : -6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.35
Log Po/w (XLOGP3) : 0.79
Log Po/w (WLOGP) : 0.89
Log Po/w (MLOGP) : 0.97
Log Po/w (SILICOS-IT) : 0.78
Consensus Log Po/w : 0.95

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.24
Solubility : 1.15 mg/ml ; 0.00579 mol/l
Class : Soluble
Log S (Ali) : -1.28
Solubility : 10.5 mg/ml ; 0.053 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.2
Solubility : 1.26 mg/ml ; 0.00635 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.81

Safety of [ 89167-24-8 ]

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 [ 89167-24-8 ]

* 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 [ 89167-24-8 ]
  • Downstream synthetic route of [ 89167-24-8 ]

[ 89167-24-8 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 2065-75-0 ]
  • [ 61-82-5 ]
  • [ 89167-24-8 ]
YieldReaction ConditionsOperation in experiment
78%
Stage #1: at 20 - 80℃; for 7 h;
Stage #2: With sodium hydrogencarbonate In dichloromethane; water
Preparation 36-Bromo-[1 ,2,4]triazolo[1 ,5-a]pyrimidine[00120] A solution of 3-amino-1 H-triazole (6 mmol, 0.5 g) in 5 mL of anhydrous acetic acid is added dropwise to a suspension of bromomalonaldehyde (6 mmol, 0.9 g) in 5 mL anhydrous acetic acid at room temperature. The resulting mixture is heated to 80 0C for 7 h, then acetic acid is evaporated at reduced pressure and DCM is added to the residue. The organic phase is washed with saturated solution of NaHCO3, brine, dried over sodium sulfate and evaporated to dryness to give 918 mg (78percent) of sufficiently pure title compound.
Reference: [1] Patent: WO2011/15343, 2011, A1, . Location in patent: Page/Page column 39-40
[2] Arkivoc, 2016, vol. 2016, # 5, p. 268 - 278
  • 2
  • [ 21577-50-4 ]
  • [ 61-82-5 ]
  • [ 89167-24-8 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2014, vol. 51, # SUPPL. 1, p. E68-E70
  • 3
  • [ 61-82-5 ]
  • [ 2065-75-0 ]
  • [ 89167-24-8 ]
Reference: [1] Magnetic Resonance in Chemistry, 2010, vol. 48, # 8, p. 614 - 622
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