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[ CAS No. 182056-39-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 182056-39-9
Chemical Structure| 182056-39-9
Chemical Structure| 182056-39-9
Structure of 182056-39-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 182056-39-9 ]

CAS No. :182056-39-9 MDL No. :MFCD03425935
Formula : C7H6BrIO Boiling Point : -
Linear Structure Formula :- InChI Key :YIQMMXVWWSWNGR-UHFFFAOYSA-N
M.W : 312.93 Pubchem ID :3376779
Synonyms :

Calculated chemistry of [ 182056-39-9 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 53.35
TPSA : 9.23 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) : -5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.56
Log Po/w (XLOGP3) : 3.23
Log Po/w (WLOGP) : 3.06
Log Po/w (MLOGP) : 3.44
Log Po/w (SILICOS-IT) : 3.47
Consensus Log Po/w : 3.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.19
Solubility : 0.0201 mg/ml ; 0.0000641 mol/l
Class : Moderately soluble
Log S (Ali) : -3.1
Solubility : 0.25 mg/ml ; 0.0008 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.31
Solubility : 0.0153 mg/ml ; 0.000049 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.12

Safety of [ 182056-39-9 ]

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 [ 182056-39-9 ]

* 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 [ 182056-39-9 ]
  • Downstream synthetic route of [ 182056-39-9 ]

[ 182056-39-9 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 578-57-4 ]
  • [ 182056-39-9 ]
YieldReaction ConditionsOperation in experiment
92% With N-iodo-succinimide; [bis(trifluoromethanesulfonyl)imidate](triphenylphosphine)gold(I) In dichloromethane; toluene at 20℃; for 14 h; General procedure: To a stirred solution of the substrate (1 mmol) in CH2Cl2 or (CH2Cl)2 (0.1 M) were added Ph3PAuNTf2 (0.025 mmol, 19 mg; complex Ph3PAuNTf2 toluene, 2:1) followed by N-iodosuccinimide (1.1 mmol, 248 mg). The resulting solution was stirred at r.t. or under reflux until complete conversion of the starting material. After removal of the solvent under reduced pressure, the crude material was purified by flash column chromatography using different gradients of hexanes and EtOAc to obtain the pure desired products.
Reference: [1] Synlett, 2014, vol. 25, # 3, p. 399 - 402
[2] Synthetic Communications, 2007, vol. 37, # 8, p. 1259 - 1265
[3] Canadian Journal of Chemistry, 2005, vol. 83, # 10, p. 1808 - 1811
[4] Tetrahedron Letters, 2004, vol. 45, # 43, p. 8015 - 8018
  • 2
  • [ 696-62-8 ]
  • [ 182056-39-9 ]
Reference: [1] Chemical Communications, 2012, vol. 48, # 39, p. 4674 - 4676
[2] Journal of Chemical Research - Part S, 1996, # 7, p. 334 - 335
[3] Chemische Berichte, 1896, vol. 29, p. 1410
[4] Angewandte Chemie - International Edition, 2018, vol. 57, # 43, p. 14129 - 14133[5] Angew. Chem., 2018, vol. 130, # 43, p. 14325 - 14329,5
  • 3
  • [ 696-62-8 ]
  • [ 21702-84-1 ]
  • [ 182056-39-9 ]
Reference: [1] Synlett, 2014, vol. 25, # 12, p. 1769 - 1775
  • 4
  • [ 19056-41-8 ]
  • [ 182056-39-9 ]
Reference: [1] Journal of the American Chemical Society, 2018,
  • 5
  • [ 133430-98-5 ]
  • [ 74-88-4 ]
  • [ 182056-39-9 ]
Reference: [1] Organic Letters, 2013, vol. 15, # 18, p. 4666 - 4669
  • 6
  • [ 540-38-5 ]
  • [ 182056-39-9 ]
Reference: [1] Organic Letters, 2013, vol. 15, # 18, p. 4666 - 4669
  • 7
  • [ 104-94-9 ]
  • [ 182056-39-9 ]
Reference: [1] Chemische Berichte, 1896, vol. 29, p. 1410
  • 8
  • [ 67-66-3 ]
  • [ 696-62-8 ]
  • [ 7726-95-6 ]
  • [ 182056-39-9 ]
Reference: [1] Chemische Berichte, 1896, vol. 29, p. 1410
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