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[ CAS No. 2468-56-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 2468-56-6
Chemical Structure| 2468-56-6
Chemical Structure| 2468-56-6
Structure of 2468-56-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2468-56-6 ]

CAS No. :2468-56-6 MDL No. :MFCD20485967
Formula : C6H9I Boiling Point : -
Linear Structure Formula :- InChI Key :YITSYYQPKJETAH-UHFFFAOYSA-N
M.W : 208.04 Pubchem ID :11117251
Synonyms :

Calculated chemistry of [ 2468-56-6 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 3
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 : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.37
Log Po/w (XLOGP3) : 3.17
Log Po/w (WLOGP) : 2.3
Log Po/w (MLOGP) : 3.15
Log Po/w (SILICOS-IT) : 2.55
Consensus Log Po/w : 2.71

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.93
Solubility : 0.245 mg/ml ; 0.00118 mol/l
Class : Soluble
Log S (Ali) : -2.84
Solubility : 0.3 mg/ml ; 0.00144 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.54
Solubility : 0.603 mg/ml ; 0.0029 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.53

Safety of [ 2468-56-6 ]

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 [ 2468-56-6 ]

* 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 [ 2468-56-6 ]
  • Downstream synthetic route of [ 2468-56-6 ]

[ 2468-56-6 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 10297-06-0 ]
  • [ 2468-56-6 ]
Reference: [1] Journal of Medicinal Chemistry, 2013, vol. 56, # 7, p. 2779 - 2790
[2] Organic Letters, 2015, vol. 17, # 13, p. 3306 - 3309
[3] Organic Letters, 2012, vol. 14, # 7, p. 1708 - 1711
[4] Tetrahedron, 1995, vol. 51, # 25, p. 6999 - 7018
[5] Journal of the American Chemical Society, 2012, vol. 134, # 5, p. 2672 - 2680
[6] Journal of the American Chemical Society, 1949, vol. 71, p. 1294
[7] Journal of Organic Chemistry USSR (English Translation), 1966, vol. 2, p. 1961 - 1965[8] Zhurnal Organicheskoi Khimii, 1966, vol. 2, p. 1998 - 2003
[9] Bulletin de la Societe Chimique de France, 1961, p. 1324 - 1326
[10] Patent: WO2005/14723, 2005, A1, . Location in patent: Page/Page column 19
[11] Patent: US2003/224038, 2003, A1,
  • 2
  • [ 928-90-5 ]
  • [ 2468-56-6 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2017, vol. 25, # 1, p. 116 - 125
[2] Journal of the American Chemical Society, 2014, vol. 136, # 16, p. 5821 - 5823
[3] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1994, # 15, p. 2181 - 2186
[4] Organic Letters, 2018, vol. 20, # 3, p. 788 - 791
[5] Chemistry - A European Journal, 2017, vol. 23, # 71, p. 17862 - 17866
[6] Organic Letters, 2011, vol. 13, # 4, p. 660 - 663
[7] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1990, # 11, p. 2909 - 2918
[8] Patent: US2014/335018, 2014, A1,
[9] Angewandte Chemie - International Edition, 2016, vol. 55, # 2, p. 649 - 653[10] Angew. Chem., 2016, vol. 128, # 2, p. 659 - 663,5
  • 3
  • [ 76911-01-8 ]
  • [ 2468-56-6 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1990, # 11, p. 2909 - 2918
[2] Journal of Organic Chemistry, 2008, vol. 73, # 1, p. 249 - 258
  • 4
  • [ 79496-61-0 ]
  • [ 2468-56-6 ]
Reference: [1] Patent: US2014/335018, 2014, A1, . Location in patent: Paragraph 0076
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