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[ CAS No. 1265139-77-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1265139-77-2
Chemical Structure| 1265139-77-2
Chemical Structure| 1265139-77-2
Structure of 1265139-77-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1265139-77-2 ]

CAS No. :1265139-77-2 MDL No. :MFCD28040561
Formula : C12H11Br2N3 Boiling Point : -
Linear Structure Formula :- InChI Key :VMRYVVHVKUZHHY-UHFFFAOYSA-N
M.W : 357.04 Pubchem ID :75201242
Synonyms :

Calculated chemistry of [ 1265139-77-2 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.17
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 74.49
TPSA : 37.81 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.79
Log Po/w (XLOGP3) : 2.77
Log Po/w (WLOGP) : 2.99
Log Po/w (MLOGP) : 1.93
Log Po/w (SILICOS-IT) : 3.67
Consensus Log Po/w : 2.83

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.06
Solubility : 0.0313 mg/ml ; 0.0000877 mol/l
Class : Moderately soluble
Log S (Ali) : -3.22
Solubility : 0.215 mg/ml ; 0.000603 mol/l
Class : Soluble
Log S (SILICOS-IT) : -6.69
Solubility : 0.0000729 mg/ml ; 0.000000204 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.14

Safety of [ 1265139-77-2 ]

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 [ 1265139-77-2 ]

* 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 [ 1265139-77-2 ]

[ 1265139-77-2 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 34160-40-2 ]
  • bis-(6-bromo-pyridin-2-ylmethyl)-amine [ No CAS ]
  • [ 188637-63-0 ]
  • 2
  • [ 1265139-77-2 ]
  • [ 1032761-08-2 ]
  • [ 1206455-43-7 ]
YieldReaction ConditionsOperation in experiment
With sodium tris(acetoxy)borohydride In 1,2-dichloro-ethane at 20℃; Molecular sieve; Inert atmosphere;
  • 3
  • [ 1265139-77-2 ]
  • [ 626-19-7 ]
  • [ 1206455-38-0 ]
YieldReaction ConditionsOperation in experiment
With sodium tris(acetoxy)borohydride In 1,2-dichloro-ethane at 20℃; Molecular sieve; Inert atmosphere;
  • 4
  • [ 1206455-34-6 ]
  • [ 1265139-77-2 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; thiophenol In N,N-dimethyl-formamide at 20℃; for 3h; Inert atmosphere;
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