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[ CAS No. 16494-36-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 16494-36-3
Chemical Structure| 16494-36-3
Chemical Structure| 16494-36-3
Structure of 16494-36-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 16494-36-3 ]

CAS No. :16494-36-3 MDL No. :MFCD00022492
Formula : C5H5IS Boiling Point : -
Linear Structure Formula :- InChI Key :NAZNQEXKAPLVKC-UHFFFAOYSA-N
M.W : 224.06 Pubchem ID :140096
Synonyms :

Calculated chemistry of [ 16494-36-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.2
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.0
TPSA : 28.24 Ų

Pharmacokinetics

GI absorption : High
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) : -5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.2
Log Po/w (XLOGP3) : 2.69
Log Po/w (WLOGP) : 2.66
Log Po/w (MLOGP) : 2.53
Log Po/w (SILICOS-IT) : 4.0
Consensus Log Po/w : 2.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.45
Solubility : 0.0791 mg/ml ; 0.000353 mol/l
Class : Soluble
Log S (Ali) : -2.94
Solubility : 0.26 mg/ml ; 0.00116 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.01
Solubility : 0.218 mg/ml ; 0.000975 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.57

Safety of [ 16494-36-3 ]

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 [ 16494-36-3 ]

* 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 [ 16494-36-3 ]
  • Downstream synthetic route of [ 16494-36-3 ]

[ 16494-36-3 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 16494-36-3 ]
  • [ 13679-70-4 ]
Reference: [1] Zhurnal Russkago Fiziko-Khimicheskago Obshchestva, 1911, vol. 43, p. 804 Anm.[2] Chem. Zentralbl., 1911, vol. 82, # II, p. 1239
[3] Zhurnal Russkago Fiziko-Khimicheskago Obshchestva, 1914, vol. 46, p. 792[4] Chem. Zentralbl., 1915, vol. 86, # I, p. 837
  • 2
  • [ 554-14-3 ]
  • [ 16494-36-3 ]
Reference: [1] Angewandte Chemie - International Edition, 2014, vol. 53, # 47, p. 12916 - 12920[2] Angew. Chem., 2014, vol. 126, # 47, p. 13130 - 13134,5
[3] Molecules, 2013, vol. 18, # 1, p. 74 - 96
[4] Bulletin of the Chemical Society of Japan, 1990, vol. 63, # 7, p. 1968 - 1972
[5] Tetrahedron Letters, 1995, vol. 36, # 27, p. 4883 - 4884
[6] Organic Letters, 2015, vol. 17, # 12, p. 2886 - 2889
[7] Journal of Heterocyclic Chemistry, 2001, vol. 38, # 4, p. 923 - 927
[8] Bulletin of the Chemical Society of Japan, 1991, vol. 64, # 8, p. 2566 - 2568
[9] Zhurnal Russkago Fiziko-Khimicheskago Obshchestva, 1911, vol. 43, p. 804 Anm.[10] Chem. Zentralbl., 1911, vol. 82, # II, p. 1239
[11] Zhurnal Russkago Fiziko-Khimicheskago Obshchestva, 1914, vol. 46, p. 792[12] Chem. Zentralbl., 1915, vol. 86, # I, p. 837
[13] Journal of the Chemical Society, Chemical Communications, 1987, # 19, p. 1476 - 1478
[14] Canadian Journal of Chemistry, 2005, vol. 83, # 9, p. 1577 - 1587
[15] Chemical Communications, 2009, # 42, p. 6433 - 6435
[16] Organic Letters, 2017, vol. 19, # 7, p. 1610 - 1613
  • 3
  • [ 86134-27-2 ]
  • [ 16494-36-3 ]
Reference: [1] Synthetic Communications, 1983, vol. 13, # 2, p. 121 - 128
  • 4
  • [ 123-76-2 ]
  • [ 16494-36-3 ]
Reference: [1] Zhurnal Russkago Fiziko-Khimicheskago Obshchestva, 1914, vol. 46, p. 792[2] Chem. Zentralbl., 1915, vol. 86, # I, p. 837
  • 5
  • [ 86134-26-1 ]
  • [ 74-88-4 ]
  • [ 16494-36-3 ]
  • [ 625-88-7 ]
Reference: [1] Synthetic Communications, 1983, vol. 13, # 2, p. 121 - 128
  • 6
  • [ 1190072-80-0 ]
  • [ 16494-36-3 ]
  • [ 930-64-3 ]
  • [ 1190072-86-6 ]
Reference: [1] Journal of Fluorine Chemistry, 2009, vol. 130, # 5, p. 501 - 504
  • 7
  • [ 16494-36-3 ]
  • [ 67-66-3 ]
  • [ 1918-79-2 ]
Reference: [1] Dalton Transactions, 2004, # 1, p. 157 - 165
  • 8
  • [ 16494-36-3 ]
  • [ 1918-79-2 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1933, vol. 52, p. 538,547
  • 9
  • [ 16494-36-3 ]
  • [ 21512-16-3 ]
Reference: [1] Journal of Organic Chemistry, 1957, vol. 22, p. 1636,1640
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