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[ CAS No. 1239879-72-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1239879-72-1
Chemical Structure| 1239879-72-1
Chemical Structure| 1239879-72-1
Structure of 1239879-72-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1239879-72-1 ]

CAS No. :1239879-72-1 MDL No. :MFCD24038933
Formula : C11H12BrN3 Boiling Point : -
Linear Structure Formula :- InChI Key :UCDIQYIQNGIXDE-UHFFFAOYSA-N
M.W : 266.14 Pubchem ID :58063782
Synonyms :

Calculated chemistry of [ 1239879-72-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.36
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 67.88
TPSA : 29.85 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.15
Log Po/w (XLOGP3) : 1.7
Log Po/w (WLOGP) : 1.56
Log Po/w (MLOGP) : 2.03
Log Po/w (SILICOS-IT) : 2.3
Consensus Log Po/w : 1.95

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.01
Solubility : 0.263 mg/ml ; 0.000988 mol/l
Class : Soluble
Log S (Ali) : -1.94
Solubility : 3.04 mg/ml ; 0.0114 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -4.1
Solubility : 0.0211 mg/ml ; 0.0000794 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.41

Safety of [ 1239879-72-1 ]

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 [ 1239879-72-1 ]

* 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.

  • Downstream synthetic route of [ 1239879-72-1 ]

[ 1239879-72-1 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1239879-71-0 ]
  • [ 1239879-72-1 ]
YieldReaction ConditionsOperation in experiment
95% With potassium carbonate; isopropyl alcohol In water for 2h; Reflux; 260 I-25 (12 g, 27.3 mmol) was dissolved in an aqueous solution of 20% 2-propanol (300 mL) containing solid K2CO3 (30.2 g, 8.0 eq.). The reaction mixture was refluxed for 2 hours and concentrated. The residue was extracted with dichloromethane, the combined organic layers were dried over sodium sulfate, the solids were removed by filtration and the filtrate was concentrated to give I-26 as a pale yellow solid (7 g, 95%). MS (ESI): m/z 267 (M+H+).
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