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[ CAS No. 28177-52-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 28177-52-8
Chemical Structure| 28177-52-8
Chemical Structure| 28177-52-8
Structure of 28177-52-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 28177-52-8 ]

CAS No. :28177-52-8 MDL No. :MFCD15833001
Formula : C6H4ClIO Boiling Point : -
Linear Structure Formula :- InChI Key :FQFHAEFUBKAIAH-UHFFFAOYSA-N
M.W : 254.45 Pubchem ID :11470820
Synonyms :

Calculated chemistry of [ 28177-52-8 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.19
TPSA : 20.23 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) : -5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.05
Log Po/w (XLOGP3) : 3.09
Log Po/w (WLOGP) : 2.65
Log Po/w (MLOGP) : 2.99
Log Po/w (SILICOS-IT) : 2.99
Consensus Log Po/w : 2.75

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.86
Solubility : 0.0353 mg/ml ; 0.000139 mol/l
Class : Soluble
Log S (Ali) : -3.18
Solubility : 0.167 mg/ml ; 0.000657 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.39
Solubility : 0.103 mg/ml ; 0.000405 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.0

Safety of [ 28177-52-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 28177-52-8 ]

* 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 [ 28177-52-8 ]
  • Downstream synthetic route of [ 28177-52-8 ]

[ 28177-52-8 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 533-58-4 ]
  • [ 28177-52-8 ]
Reference: [1] ACS Catalysis, 2018, vol. 8, # 5, p. 4033 - 4043
[2] Canadian Journal of Chemistry, 1965, vol. 43, p. 650 - 658
[3] Patent: WO2009/158467, 2009, A2, . Location in patent: Page/Page column 79-80
  • 2
  • [ 533-58-4 ]
  • [ 28177-52-8 ]
  • [ 71643-66-8 ]
Reference: [1] Organic Letters, 2016, vol. 18, # 21, p. 5476 - 5479
[2] Organic Letters, 2016, vol. 18, # 21, p. 5476 - 5479
  • 3
  • [ 417698-23-8 ]
  • [ 28177-52-8 ]
Reference: [1] Canadian Journal of Chemistry, 2001, vol. 79, # 11, p. 1736 - 1746
  • 4
  • [ 95-57-8 ]
  • [ 28177-52-8 ]
  • [ 116130-33-7 ]
Reference: [1] Tetrahedron Letters, 2009, vol. 50, # 22, p. 2664 - 2667
[2] Journal of Organic Chemistry, 1988, vol. 53, # 22, p. 5281 - 5287
[3] Tetrahedron Letters, 2004, vol. 45, # 43, p. 8015 - 8018
[4] Synthetic Communications, 2008, vol. 38, # 22, p. 3894 - 3902
[5] Monatshefte fur Chemie, 2012, vol. 143, # 7, p. 1039 - 1044
  • 5
  • [ 95-57-8 ]
  • [ 28177-52-8 ]
  • [ 15459-49-1 ]
  • [ 116130-33-7 ]
Reference: [1] Tetrahedron Letters, 2009, vol. 50, # 22, p. 2664 - 2667
  • 6
  • [ 61370-55-6 ]
  • [ 95-57-8 ]
  • [ 28177-52-8 ]
Reference: [1] Australian Journal of Chemistry, 1997, vol. 50, # 7, p. 767 - 769
  • 7
  • [ 197243-45-1 ]
  • [ 95-57-8 ]
  • [ 28177-52-8 ]
Reference: [1] Australian Journal of Chemistry, 1997, vol. 50, # 7, p. 767 - 769
  • 8
  • [ 95-57-8 ]
  • [ 28177-52-8 ]
Reference: [1] Canadian Journal of Chemistry, 2001, vol. 79, # 11, p. 1736 - 1746
  • 9
  • [ 13792-07-9 ]
  • [ 28177-52-8 ]
Reference: [1] Canadian Journal of Chemistry, 2001, vol. 79, # 11, p. 1736 - 1746
  • 10
  • [ 533-58-4 ]
  • [ 28177-52-8 ]
  • [ 71643-66-8 ]
Reference: [1] Organic Letters, 2016, vol. 18, # 21, p. 5476 - 5479
[2] Organic Letters, 2016, vol. 18, # 21, p. 5476 - 5479
  • 11
  • [ 95-57-8 ]
  • [ 28177-52-8 ]
  • [ 116130-33-7 ]
Reference: [1] Tetrahedron Letters, 2009, vol. 50, # 22, p. 2664 - 2667
[2] Journal of Organic Chemistry, 1988, vol. 53, # 22, p. 5281 - 5287
[3] Tetrahedron Letters, 2004, vol. 45, # 43, p. 8015 - 8018
[4] Synthetic Communications, 2008, vol. 38, # 22, p. 3894 - 3902
[5] Monatshefte fur Chemie, 2012, vol. 143, # 7, p. 1039 - 1044
  • 12
  • [ 95-57-8 ]
  • [ 28177-52-8 ]
  • [ 15459-49-1 ]
  • [ 116130-33-7 ]
Reference: [1] Tetrahedron Letters, 2009, vol. 50, # 22, p. 2664 - 2667
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