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[ CAS No. 15726-38-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 15726-38-2
Chemical Structure| 15726-38-2
Chemical Structure| 15726-38-2
Structure of 15726-38-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 15726-38-2 ]

CAS No. :15726-38-2 MDL No. :MFCD00047380
Formula : C4H3BrN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :XVXHFPZMRQXGBM-UHFFFAOYSA-N
M.W : 190.98 Pubchem ID :5098514
Synonyms :

Calculated chemistry of [ 15726-38-2 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 33.78
TPSA : 66.24 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) : -6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.01
Log Po/w (XLOGP3) : 0.85
Log Po/w (WLOGP) : 0.65
Log Po/w (MLOGP) : -0.44
Log Po/w (SILICOS-IT) : 0.79
Consensus Log Po/w : 0.57

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.05
Solubility : 1.69 mg/ml ; 0.00885 mol/l
Class : Soluble
Log S (Ali) : -1.82
Solubility : 2.86 mg/ml ; 0.015 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.36
Solubility : 8.39 mg/ml ; 0.044 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.57

Safety of [ 15726-38-2 ]

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

Application In Synthesis of [ 15726-38-2 ]

* 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.

  • Upstream synthesis route of [ 15726-38-2 ]
  • Downstream synthetic route of [ 15726-38-2 ]

[ 15726-38-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1193-24-4 ]
  • [ 15726-38-2 ]
Reference: [1] Synthetic Communications, 1993, vol. 23, # 17, p. 2363 - 2369
[2] Bioorganic and Medicinal Chemistry Letters, 2001, vol. 11, # 18, p. 2419 - 2422
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