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[ CAS No. 24470-78-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 24470-78-8
Chemical Structure| 24470-78-8
Structure of 24470-78-8 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 24470-78-8 ]

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Product Details of [ 24470-78-8 ]

CAS No. :24470-78-8 MDL No. :MFCD00031595
Formula : C21H22IP Boiling Point : -
Linear Structure Formula :- InChI Key :HHBXWXJLQYJJBW-UHFFFAOYSA-M
M.W : 432.28 Pubchem ID :2723783
Synonyms :

Calculated chemistry of [ 24470-78-8 ]

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.14
Num. rotatable bonds : 4
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 114.65
TPSA : 13.59 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.67
Log Po/w (XLOGP3) : 5.06
Log Po/w (WLOGP) : 1.39
Log Po/w (MLOGP) : 6.28
Log Po/w (SILICOS-IT) : 5.31
Consensus Log Po/w : 4.54

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -6.02
Solubility : 0.00041 mg/ml ; 0.000000948 mol/l
Class : Poorly soluble
Log S (Ali) : -5.09
Solubility : 0.00354 mg/ml ; 0.00000818 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -8.35
Solubility : 0.00000191 mg/ml ; 0.0000000044 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.62

Safety of [ 24470-78-8 ]

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 [ 24470-78-8 ]

* 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 [ 24470-78-8 ]
  • Downstream synthetic route of [ 24470-78-8 ]

[ 24470-78-8 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 75-30-9 ]
  • [ 603-35-0 ]
  • [ 24470-78-8 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 2013, vol. 86, # 9, p. 1059 - 1064
[2] European Journal of Inorganic Chemistry, 2018, vol. 2018, # 38, p. 4234 - 4244
[3] Chemistry - A European Journal, 2018, vol. 24, # 18, p. 4556 - 4561
[4] Journal of the American Chemical Society, 1980, vol. 102, p. 2437
[5] Justus Liebigs Annalen der Chemie, 1885, vol. 229, p. 298
[6] Tetrahedron, 1964, vol. 20, p. 449 - 459
[7] Liebigs Annalen der Chemie, 1979, p. 1702 - 1714
[8] Journal of the American Chemical Society, 1978, vol. 100, # 25, p. 7902 - 7915
[9] Bulletin of the Chemical Society of Japan, 1972, vol. 45, p. 506 - 509
[10] Chemische Berichte, 1993, vol. 126, # 11, p. 2397 - 2402
[11] Organic Letters, 2006, vol. 8, # 14, p. 3153 - 3156
[12] Angewandte Chemie - International Edition, 2018, vol. 57, # 32, p. 10333 - 10337[13] Angew. Chem., 2018, vol. 130, # 32, p. 10490 - 10494,5
  • 2
  • [ 16666-80-1 ]
  • [ 24470-78-8 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1968, vol. 41, p. 2742 - 2745
  • 3
  • [ 108-90-7 ]
  • [ 24470-78-8 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1885, vol. 229, p. 298
  • 4
  • [ 19493-09-5 ]
  • [ 74-88-4 ]
  • [ 2065-66-9 ]
  • [ 24470-78-8 ]
  • [ 4736-60-1 ]
Reference: [1] Tetrahedron Letters, 1985, vol. 26, # 13, p. 1623 - 1626
[2] Tetrahedron Letters, 1985, vol. 26, # 13, p. 1623 - 1626
  • 5
  • [ 1034-49-7 ]
  • [ 74-88-4 ]
  • [ 24470-78-8 ]
Reference: [1] Tetrahedron Letters, 1985, vol. 26, # 13, p. 1623 - 1626
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