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[ CAS No. 25741-97-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 25741-97-3
Chemical Structure| 25741-97-3
Chemical Structure| 25741-97-3
Structure of 25741-97-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 25741-97-3 ]

CAS No. :25741-97-3 MDL No. :MFCD06660140
Formula : C4H4BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :ICLAWFDDNFPOFQ-UHFFFAOYSA-N
M.W : 161.98 Pubchem ID :2763224
Synonyms :

Calculated chemistry of [ 25741-97-3 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.25
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 29.17
TPSA : 26.03 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.88
Log Po/w (XLOGP3) : 1.51
Log Po/w (WLOGP) : 1.75
Log Po/w (MLOGP) : 0.81
Log Po/w (SILICOS-IT) : 2.05
Consensus Log Po/w : 1.6

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.32
Solubility : 0.768 mg/ml ; 0.00474 mol/l
Class : Soluble
Log S (Ali) : -1.66
Solubility : 3.51 mg/ml ; 0.0216 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.47
Solubility : 0.553 mg/ml ; 0.00341 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.38

Safety of [ 25741-97-3 ]

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 [ 25741-97-3 ]

* 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 [ 25741-97-3 ]
  • Downstream synthetic route of [ 25741-97-3 ]

[ 25741-97-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 58935-95-8 ]
  • [ 25741-97-3 ]
Reference: [1] Chemistry and Industry (London, United Kingdom), 1957, p. 1650
  • 2
  • [ 74213-24-4 ]
  • [ 16466-97-0 ]
  • [ 25741-97-3 ]
Reference: [1] Gazzetta Chimica Italiana, 1969, vol. 99, p. 1107 - 1114
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