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[ CAS No. 10486-61-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 10486-61-0
Chemical Structure| 10486-61-0
Chemical Structure| 10486-61-0
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Product Details of [ 10486-61-0 ]

CAS No. :10486-61-0 MDL No. :MFCD00037901
Formula : C4H3IS Boiling Point : -
Linear Structure Formula :- InChI Key :WGKRMQIQXMJVFZ-UHFFFAOYSA-N
M.W : 210.04 Pubchem ID :66332
Synonyms :

Calculated chemistry of [ 10486-61-0 ]

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 37.04
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) : -5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.96
Log Po/w (XLOGP3) : 2.63
Log Po/w (WLOGP) : 2.35
Log Po/w (MLOGP) : 2.18
Log Po/w (SILICOS-IT) : 3.69
Consensus Log Po/w : 2.56

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.42
Solubility : 0.0806 mg/ml ; 0.000384 mol/l
Class : Soluble
Log S (Ali) : -2.87
Solubility : 0.281 mg/ml ; 0.00134 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.62
Solubility : 0.5 mg/ml ; 0.00238 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.61

Safety of [ 10486-61-0 ]

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 [ 10486-61-0 ]

* 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 [ 10486-61-0 ]
  • Downstream synthetic route of [ 10486-61-0 ]

[ 10486-61-0 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 10486-61-0 ]
  • [ 67237-53-0 ]
Reference: [1] Organic Letters, 2018, vol. 20, # 15, p. 4601 - 4605
  • 2
  • [ 10486-61-0 ]
  • [ 74-86-2 ]
  • [ 67237-53-0 ]
Reference: [1] Chemical Science, 2017, vol. 8, # 5, p. 3623 - 3627
  • 3
  • [ 67-56-1 ]
  • [ 19259-06-4 ]
  • [ 10486-61-0 ]
  • [ 16839-97-7 ]
  • [ 78395-08-1 ]
  • [ 78282-36-7 ]
Reference: [1] Chemistry of Heterocyclic Compounds (New York, NY, United States), 1981, vol. 17, # 2, p. 126 - 132[2] Khimiya Geterotsiklicheskikh Soedinenii, 1981, vol. 17, # 2, p. 182 - 188
[3] Chemistry of Heterocyclic Compounds (New York, NY, United States), 1981, vol. 17, # 2, p. 126 - 132[4] Khimiya Geterotsiklicheskikh Soedinenii, 1981, vol. 17, # 2, p. 182 - 188
  • 4
  • [ 10486-61-0 ]
  • [ 1641-09-4 ]
Reference: [1] Tetrahedron Letters, 2009, vol. 50, # 32, p. 4595 - 4597
  • 5
  • [ 10486-61-0 ]
  • [ 1641-09-4 ]
Reference: [1] Letters in Organic Chemistry, 2009, vol. 6, # 7, p. 564 - 567
  • 6
  • [ 10486-61-0 ]
  • [ 6213-94-1 ]
  • [ 1468-83-3 ]
Reference: [1] Advanced Synthesis and Catalysis, 2012, vol. 354, # 17, p. 3231 - 3236
  • 7
  • [ 10486-61-0 ]
  • [ 6964-21-2 ]
  • [ 541-50-4 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1993, p. 2433 - 2440
  • 8
  • [ 10486-61-0 ]
  • [ 17721-06-1 ]
Reference: [1] European Journal of Organic Chemistry, 2010, # 32, p. 6149 - 6152
[2] Advanced Synthesis and Catalysis, 2009, vol. 351, # 11-12, p. 1722 - 1726
[3] Chemical Communications, 2008, # 26, p. 3052 - 3054
  • 9
  • [ 10486-61-0 ]
  • [ 201230-82-2 ]
  • [ 109-89-7 ]
  • [ 73540-75-7 ]
Reference: [1] Journal of Organometallic Chemistry, 2003, vol. 687, # 2, p. 436 - 443
  • 10
  • [ 10486-61-0 ]
  • [ 4248-19-5 ]
  • [ 19228-91-2 ]
Reference: [1] Chemistry - A European Journal, 2017, vol. 23, # 55, p. 13676 - 13683
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