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[ CAS No. 152213-66-6 ]

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Chemical Structure| 152213-66-6
Chemical Structure| 152213-66-6
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Product Details of [ 152213-66-6 ]

CAS No. :152213-66-6 MDL No. :MFCD09954810
Formula : C10H8BrNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :BSYVHEMZTXJMFN-UHFFFAOYSA-N
M.W :254.08 Pubchem ID :22485713
Synonyms :

Calculated chemistry of [ 152213-66-6 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.1
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 57.54
TPSA : 53.09 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) : -6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.45
Log Po/w (XLOGP3) : 2.1
Log Po/w (WLOGP) : 2.56
Log Po/w (MLOGP) : 1.81
Log Po/w (SILICOS-IT) : 2.88
Consensus Log Po/w : 2.16

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -3.08
Solubility : 0.21 mg/ml ; 0.000828 mol/l
Class : Soluble
Log S (Ali) : -2.85
Solubility : 0.363 mg/ml ; 0.00143 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.92
Solubility : 0.0307 mg/ml ; 0.000121 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.68

Safety of [ 152213-66-6 ]

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 [ 152213-66-6 ]

* 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 [ 152213-66-6 ]
  • Downstream synthetic route of [ 152213-66-6 ]

[ 152213-66-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 152213-66-6 ]
  • [ 67-56-1 ]
  • [ 152213-63-3 ]
Reference: [1] Journal of the American Chemical Society, 2006, vol. 128, # 43, p. 14028 - 14029
[2] Organic and Biomolecular Chemistry, 2012, vol. 10, # 10, p. 2101 - 2112
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