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[ CAS No. 823225-66-7 ] {[proInfo.proName]}

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Chemical Structure| 823225-66-7
Chemical Structure| 823225-66-7
Structure of 823225-66-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 823225-66-7 ]

CAS No. :823225-66-7 MDL No. :MFCD29919264
Formula : C10H9BrO4 Boiling Point : -
Linear Structure Formula :- InChI Key :GSCCQDGOXMZBRF-UHFFFAOYSA-N
M.W : 273.08 Pubchem ID :57438165
Synonyms :

Calculated chemistry of [ 823225-66-7 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 56.29
TPSA : 44.76 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.58
Log Po/w (XLOGP3) : 2.18
Log Po/w (WLOGP) : 2.01
Log Po/w (MLOGP) : 1.67
Log Po/w (SILICOS-IT) : 2.64
Consensus Log Po/w : 2.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.07
Solubility : 0.232 mg/ml ; 0.00085 mol/l
Class : Soluble
Log S (Ali) : -2.75
Solubility : 0.482 mg/ml ; 0.00176 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.36
Solubility : 0.12 mg/ml ; 0.000439 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.53

Safety of [ 823225-66-7 ]

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 [ 823225-66-7 ]

* 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 [ 823225-66-7 ]
  • Downstream synthetic route of [ 823225-66-7 ]

[ 823225-66-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 158504-37-1 ]
  • [ 823225-66-7 ]
Reference: [1] Patent: WO2005/838, 2005, A1, . Location in patent: Page 20
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