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[ CAS No. 2437-49-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 2437-49-2
Chemical Structure| 2437-49-2
Chemical Structure| 2437-49-2
Structure of 2437-49-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2437-49-2 ]

CAS No. :2437-49-2 MDL No. :MFCD00009717
Formula : C6H3Br3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :YADZSMVDNYXOOB-UHFFFAOYSA-N
M.W :346.80 Pubchem ID :17094
Synonyms :

Calculated chemistry of [ 2437-49-2 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 53.59
TPSA : 40.46 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.15
Log Po/w (XLOGP3) : 4.37
Log Po/w (WLOGP) : 3.39
Log Po/w (MLOGP) : 3.05
Log Po/w (SILICOS-IT) : 2.95
Consensus Log Po/w : 3.18

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.15
Solubility : 0.00247 mg/ml ; 0.00000713 mol/l
Class : Moderately soluble
Log S (Ali) : -4.94
Solubility : 0.00402 mg/ml ; 0.0000116 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.77
Solubility : 0.0594 mg/ml ; 0.000171 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.54

Safety of [ 2437-49-2 ]

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 [ 2437-49-2 ]

* 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.

  • Upstream synthesis route of [ 2437-49-2 ]
  • Downstream synthetic route of [ 2437-49-2 ]

[ 2437-49-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 2437-49-2 ]
  • [ 6751-75-3 ]
Reference: [1] Canadian Journal of Chemistry, 1989, vol. 67, p. 335 - 344
[2] European Journal of Organic Chemistry, 2009, # 28, p. 4777 - 4792
[3] Acta Crystallographica Section C: Crystal Structure Communications, 2004, vol. 60, # 5, p. o353-o355
[4] ChemMedChem, 2011, vol. 6, # 12, p. 2273 - 2286
[5] Journal of the American Chemical Society, 1934, vol. 56, p. 129,131
[6] European Journal of Organic Chemistry, 2002, # 19, p. 3294 - 3303
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