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[ CAS No. 53279-79-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 53279-79-1
Chemical Structure| 53279-79-1
Chemical Structure| 53279-79-1
Structure of 53279-79-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 53279-79-1 ]

CAS No. :53279-79-1 MDL No. :MFCD09743669
Formula : C7H6I2O Boiling Point : -
Linear Structure Formula :- InChI Key :PNXHCRVWLIQVGW-UHFFFAOYSA-N
M.W : 359.93 Pubchem ID :12330868
Synonyms :

Calculated chemistry of [ 53279-79-1 ]

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 : 1.0
Molar Refractivity : 58.0
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) : -6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.34
Log Po/w (XLOGP3) : 2.34
Log Po/w (WLOGP) : 2.24
Log Po/w (MLOGP) : 3.32
Log Po/w (SILICOS-IT) : 3.61
Consensus Log Po/w : 2.77

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.92
Solubility : 0.0429 mg/ml ; 0.000119 mol/l
Class : Soluble
Log S (Ali) : -2.4
Solubility : 1.42 mg/ml ; 0.00394 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.08
Solubility : 0.0299 mg/ml ; 0.0000832 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.74

Safety of [ 53279-79-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 53279-79-1 ]

* 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 [ 53279-79-1 ]
  • Downstream synthetic route of [ 53279-79-1 ]

[ 53279-79-1 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 14266-19-4 ]
  • [ 53279-79-1 ]
Reference: [1] Journal of Organic Chemistry, 2010, vol. 75, # 5, p. 1498 - 1516
[2] Bioorganic and Medicinal Chemistry, 1998, vol. 6, # 1, p. 63 - 72
[3] Carbohydrate Research, 2001, vol. 332, # 2, p. 215 - 219
  • 2
  • [ 19094-48-5 ]
  • [ 53279-79-1 ]
Reference: [1] Tetrahedron, 2001, vol. 57, # 44, p. 9055 - 9065
[2] Carbohydrate Research, 2001, vol. 332, # 2, p. 215 - 219
[3] New Journal of Chemistry, 2011, vol. 35, # 10, p. 2130 - 2135
  • 3
  • [ 88-82-4 ]
  • [ 53279-79-1 ]
Reference: [1] Patent: US4022814, 1977, A,
[2] Patent: US4175544, 1979, A,
  • 4
  • [ 88-82-4 ]
  • [ 53279-79-1 ]
Reference: [1] Journal of Medicinal Chemistry, 1976, vol. 19, p. 1362 - 1366
  • 5
  • [ 2338-20-7 ]
  • [ 53279-79-1 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1974, p. 505 - 509
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