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[ CAS No. 249647-25-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 249647-25-4
Chemical Structure| 249647-25-4
Chemical Structure| 249647-25-4
Structure of 249647-25-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 249647-25-4 ]

CAS No. :249647-25-4 MDL No. :MFCD06808825
Formula : C7H4BrIO2 Boiling Point : -
Linear Structure Formula :- InChI Key :XTSUGBHLVDLGFX-UHFFFAOYSA-N
M.W :326.91 Pubchem ID :16640907
Synonyms :

Calculated chemistry of [ 249647-25-4 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.82
TPSA : 37.3 Ų

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) : -6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.77
Log Po/w (XLOGP3) : 2.79
Log Po/w (WLOGP) : 2.75
Log Po/w (MLOGP) : 3.24
Log Po/w (SILICOS-IT) : 2.86
Consensus Log Po/w : 2.68

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.96
Solubility : 0.0357 mg/ml ; 0.000109 mol/l
Class : Soluble
Log S (Ali) : -3.23
Solubility : 0.193 mg/ml ; 0.000589 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.55
Solubility : 0.0926 mg/ml ; 0.000283 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.94

Safety of [ 249647-25-4 ]

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 [ 249647-25-4 ]

* 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 [ 249647-25-4 ]
  • Downstream synthetic route of [ 249647-25-4 ]

[ 249647-25-4 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 249647-24-3 ]
  • [ 249647-25-4 ]
Reference: [1] Journal of Medicinal Chemistry, 1999, vol. 42, # 20, p. 4088 - 4098
  • 2
  • [ 619-58-9 ]
  • [ 249647-25-4 ]
Reference: [1] Chemistry - A European Journal, 2014, vol. 20, # 47, p. 15467 - 15472
  • 3
  • [ 94-09-7 ]
  • [ 249647-25-4 ]
Reference: [1] Angewandte Chemie - International Edition, 2012, vol. 51, # 8, p. 1958 - 1961
  • 4
  • [ 873387-82-7 ]
  • [ 249647-25-4 ]
Reference: [1] Journal of the Chemical Society, 1927, p. 25
  • 5
  • [ 289039-23-2 ]
  • [ 249647-25-4 ]
Reference: [1] Journal of the Indian Chemical Society, 1937, vol. 14, p. 157
  • 6
  • [ 101420-88-6 ]
  • [ 249647-25-4 ]
Reference: [1] Journal of the Chemical Society, 1927, p. 25
  • 7
  • [ 15164-44-0 ]
  • [ 249647-25-4 ]
Reference: [1] Journal of the Chemical Society, 1927, p. 25
  • 8
  • [ 100-41-4 ]
  • [ 249647-25-4 ]
Reference: [1] Journal of the Indian Chemical Society, 1937, vol. 14, p. 157
  • 9
  • [ 25309-64-2 ]
  • [ 249647-25-4 ]
Reference: [1] Journal of the Indian Chemical Society, 1937, vol. 14, p. 157
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