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[ CAS No. 523-27-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 523-27-3
Chemical Structure| 523-27-3
Structure of 523-27-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 523-27-3 ]

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Product Details of [ 523-27-3 ]

CAS No. :523-27-3 MDL No. :MFCD00001244
Formula : C14H8Br2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :BRUOAURMAFDGLP-UHFFFAOYSA-N
M.W : 336.02 Pubchem ID :68226
Synonyms :

Calculated chemistry of [ 523-27-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 14
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 76.85
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.03
Log Po/w (XLOGP3) : 5.8
Log Po/w (WLOGP) : 5.52
Log Po/w (MLOGP) : 5.54
Log Po/w (SILICOS-IT) : 5.35
Consensus Log Po/w : 5.05

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -6.22
Solubility : 0.0002 mg/ml ; 0.000000596 mol/l
Class : Poorly soluble
Log S (Ali) : -5.57
Solubility : 0.000905 mg/ml ; 0.00000269 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.42
Solubility : 0.0000127 mg/ml ; 0.0000000378 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.88

Safety of [ 523-27-3 ]

Signal Word:Danger Class:9
Precautionary Statements:P273-P280-P301+P312+P330-P305+P351+P338+P310 UN#:3077
Hazard Statements:H302-H318-H410 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 523-27-3 ]

* 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 [ 523-27-3 ]
  • Downstream synthetic route of [ 523-27-3 ]

[ 523-27-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 523-27-3 ]
  • [ 71367-28-7 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 2012, vol. 60, # 8, p. 1055 - 1062
[2] Angewandte Chemie - International Edition, 2018, [3] Angew. Chem., 2019, vol. 131, # 2, p. 571 - 575,5
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