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[ CAS No. 766-46-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 766-46-1
Chemical Structure| 766-46-1
Chemical Structure| 766-46-1
Structure of 766-46-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 766-46-1 ]

CAS No. :766-46-1 MDL No. :MFCD01863358
Formula : C8H5Br Boiling Point : -
Linear Structure Formula :- InChI Key :RVDOYUFNRDGYGU-UHFFFAOYSA-N
M.W : 181.03 Pubchem ID :602067
Synonyms :

Calculated chemistry of [ 766-46-1 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.08
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
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) : -5.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.32
Log Po/w (XLOGP3) : 2.86
Log Po/w (WLOGP) : 2.51
Log Po/w (MLOGP) : 3.59
Log Po/w (SILICOS-IT) : 3.15
Consensus Log Po/w : 2.89

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.26
Solubility : 0.1 mg/ml ; 0.000553 mol/l
Class : Soluble
Log S (Ali) : -2.52
Solubility : 0.548 mg/ml ; 0.00303 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.33
Solubility : 0.0845 mg/ml ; 0.000467 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.68

Safety of [ 766-46-1 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 766-46-1 ]

* 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 [ 766-46-1 ]
  • Downstream synthetic route of [ 766-46-1 ]

[ 766-46-1 ] Synthesis Path-Upstream   1~16

  • 1
  • [ 766-46-1 ]
  • [ 4001-73-4 ]
Reference: [1] Advanced Synthesis and Catalysis, 2016, vol. 358, # 3, p. 500 - 505
  • 2
  • [ 38274-16-7 ]
  • [ 766-46-1 ]
Reference: [1] Journal of the American Chemical Society, 2008, vol. 130, # 34, p. 11535 - 11545
[2] Journal of the American Chemical Society, 2005, vol. 127, # 10, p. 3406 - 3412
[3] Organic Letters, 2015, vol. 17, # 22, p. 5578 - 5581
[4] Chemical Communications, 2017, vol. 53, # 24, p. 3426 - 3429
[5] Organic Letters, 2017, vol. 19, # 19, p. 5182 - 5185
[6] Journal of the American Chemical Society, 2010, vol. 132, # 17, p. 5968 - 5969
[7] Journal of Organic Chemistry, 2000, vol. 65, # 18, p. 5712 - 5719
[8] Bulletin de la Societe Chimique de France, 1997, vol. 134, # 3-4, p. 307 - 314
[9] Journal of the American Chemical Society, 2001, vol. 123, # 48, p. 12087 - 12088
[10] Tetrahedron, 2010, vol. 66, # 33, p. 6468 - 6482
[11] Journal of Organic Chemistry, 2012, vol. 77, # 1, p. 729 - 732
[12] Organic Letters, 2013, vol. 15, # 4, p. 840 - 843
[13] Organic Letters, 2015, vol. 17, # 10, p. 2522 - 2525
[14] European Journal of Organic Chemistry, 2016, vol. 2016, # 18, p. 3056 - 3059
[15] Organic Letters, 2016, vol. 18, # 19, p. 4810 - 4813
[16] Journal of the American Chemical Society, 2018, vol. 140, # 9, p. 3331 - 3338
[17] Chemistry - An Asian Journal, 2018, vol. 13, # 17, p. 2401 - 2404
[18] Patent: US2018/339967, 2018, A1, . Location in patent: Paragraph 0238
[19] Chemical Communications, 2018, vol. 54, # 99, p. 13985 - 13988
  • 3
  • [ 90965-06-3 ]
  • [ 6630-33-7 ]
  • [ 766-46-1 ]
Reference: [1] Organic Letters, 2013, vol. 15, # 11, p. 2582 - 2585
[2] Angewandte Chemie, International Edition, 2009, vol. 48, p. 4017 - 4021[3] Angewandte Chemie, 2009, vol. 121, p. 4077 - 4081
[4] Tetrahedron, 2006, vol. 62, # 28, p. 6673 - 6680
  • 4
  • [ 583-55-1 ]
  • [ 1066-54-2 ]
  • [ 766-46-1 ]
Reference: [1] Angewandte Chemie, 1986, vol. 98, # 3, p. 268 - 270
[2] Catalysis Communications, 2014, vol. 47, p. 40 - 44
  • 5
  • [ 583-55-1 ]
  • [ 766-46-1 ]
Reference: [1] Journal of the American Chemical Society, 2005, vol. 127, # 10, p. 3406 - 3412
[2] Journal of the American Chemical Society, 2001, vol. 123, # 48, p. 12087 - 12088
[3] Journal of Organic Chemistry, 2000, vol. 65, # 18, p. 5712 - 5719
[4] Journal of Organic Chemistry, 2012, vol. 77, # 1, p. 729 - 732
[5] Organic Letters, 2015, vol. 17, # 10, p. 2522 - 2525
[6] Organic Letters, 2015, vol. 17, # 22, p. 5578 - 5581
[7] Organic Letters, 2016, vol. 18, # 19, p. 4810 - 4813
[8] Chemical Communications, 2017, vol. 53, # 24, p. 3426 - 3429
[9] Organic Letters, 2017, vol. 19, # 19, p. 5182 - 5185
[10] Journal of the American Chemical Society, 2018, vol. 140, # 9, p. 3331 - 3338
[11] Chemistry - An Asian Journal, 2018, vol. 13, # 17, p. 2401 - 2404
[12] Patent: US2018/339967, 2018, A1,
  • 6
  • [ 213599-19-0 ]
  • [ 766-46-1 ]
Reference: [1] Advanced Synthesis and Catalysis, 2015, vol. 357, # 2-3, p. 553 - 560
[2] Chemical Communications, 2015, vol. 51, # 12, p. 2266 - 2269
[3] Heterocyclic Communications, 2016, vol. 22, # 3, p. 165 - 167
[4] Organic and Biomolecular Chemistry, 2018, vol. 16, # 9, p. 1461 - 1464
  • 7
  • [ 153140-75-1 ]
  • [ 766-46-1 ]
Reference: [1] Chemistry of Heterocyclic Compounds, 2016, vol. 52, # 3, p. 192 - 195[2] Khim. Geterotsikl. Soedin., 2016, vol. 52, # 3, p. 192 - 195,4
  • 8
  • [ 994-89-8 ]
  • [ 10448-07-4 ]
  • [ 766-46-1 ]
Reference: [1] Organic and Biomolecular Chemistry, 2018, vol. 16, # 16, p. 2865 - 2869
  • 9
  • [ 2142-69-0 ]
  • [ 766-46-1 ]
Reference: [1] Synthetic Communications, 2006, vol. 36, # 14, p. 1973 - 1981
  • 10
  • [ 6630-33-7 ]
  • [ 766-46-1 ]
Reference: [1] Organic and Biomolecular Chemistry, 2018, vol. 16, # 9, p. 1461 - 1464
  • 11
  • [ 18982-54-2 ]
  • [ 766-46-1 ]
Reference: [1] Tetrahedron, 2006, vol. 62, # 28, p. 6673 - 6680
  • 12
  • [ 583-53-9 ]
  • [ 766-46-1 ]
Reference: [1] European Journal of Organic Chemistry, 2016, vol. 2016, # 18, p. 3056 - 3059
  • 13
  • [ 7345-79-1 ]
  • [ 766-46-1 ]
Reference: [1] Chinese Journal of Chemistry, 2011, vol. 29, # 11, p. 2350 - 2354
  • 14
  • [ 79092-33-4 ]
  • [ 766-46-1 ]
Reference: [1] Tetrahedron Letters, 1981, vol. 22, # 26, p. 2495 - 2496
  • 15
  • [ 2142-69-0 ]
  • [ 766-46-1 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1986, # 10, p. 3020 - 3036
  • 16
  • [ 64-17-5 ]
  • [ 2142-69-0 ]
  • [ 766-46-1 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1986, # 10, p. 3020 - 3036
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