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[ CAS No. 84547-84-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 84547-84-2
Chemical Structure| 84547-84-2
Structure of 84547-84-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 84547-84-2 ]

CAS No. :84547-84-2 MDL No. :MFCD00463982
Formula : C5H5BrN2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :YXIJCAVZGBGUKM-UHFFFAOYSA-N
M.W : 205.01 Pubchem ID :673686
Synonyms :

Calculated chemistry of [ 84547-84-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.2
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.15
TPSA : 55.12 ?2

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) : -7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.18
Log Po/w (XLOGP3) : 0.78
Log Po/w (WLOGP) : 0.88
Log Po/w (MLOGP) : 0.43
Log Po/w (SILICOS-IT) : 0.45
Consensus Log Po/w : 0.74

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.91
Solubility : 2.54 mg/ml ; 0.0124 mol/l
Class : Very soluble
Log S (Ali) : -1.52
Solubility : 6.22 mg/ml ; 0.0303 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.03
Solubility : 19.2 mg/ml ; 0.0935 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.55

Safety of [ 84547-84-2 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 84547-84-2 ]

* 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 [ 84547-84-2 ]

[ 84547-84-2 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 15803-02-8 ]
  • [ 591-51-5 ]
  • [ 84547-84-2 ]
  • 2
  • [ 5775-86-0 ]
  • [ 84547-84-2 ]
  • 3
  • [ 16034-46-1 ]
  • [ 84547-84-2 ]
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