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[ CAS No. 629-27-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 629-27-6
Chemical Structure| 629-27-6
Chemical Structure| 629-27-6
Structure of 629-27-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 629-27-6 ]

CAS No. :629-27-6 MDL No. :MFCD00001105
Formula : C8H17I Boiling Point : -
Linear Structure Formula :- InChI Key :UWLHSHAHTBJTBA-UHFFFAOYSA-N
M.W : 240.13 Pubchem ID :12380
Synonyms :

Calculated chemistry of [ 629-27-6 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 6
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 53.53
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) : -4.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.04
Log Po/w (XLOGP3) : 5.24
Log Po/w (WLOGP) : 3.78
Log Po/w (MLOGP) : 3.91
Log Po/w (SILICOS-IT) : 3.59
Consensus Log Po/w : 3.91

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.23
Solubility : 0.014 mg/ml ; 0.0000583 mol/l
Class : Moderately soluble
Log S (Ali) : -4.99
Solubility : 0.00246 mg/ml ; 0.0000103 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.06
Solubility : 0.0211 mg/ml ; 0.0000877 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.99

Safety of [ 629-27-6 ]

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

Application In Synthesis of [ 629-27-6 ]

* 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 [ 629-27-6 ]
  • Downstream synthetic route of [ 629-27-6 ]

[ 629-27-6 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 288-32-4 ]
  • [ 629-27-6 ]
  • [ 21252-69-7 ]
Reference: [1] Russian Journal of Applied Chemistry, 1996, vol. 69, # 12, p. 1841 - 1848
[2] Journal of the American Chemical Society, 2008, vol. 130, # 38, p. 12590 - 12591
[3] Journal of Materials Chemistry A, 2013, vol. 1, # 22, p. 6572 - 6578
[4] RSC Advances, 2018, vol. 8, # 26, p. 14623 - 14632
  • 2
  • [ 629-27-6 ]
  • [ 17702-88-4 ]
Reference: [1] Journal of the American Chemical Society, 1946, vol. 68, p. 452
[2] Journal of the American Chemical Society, 1946, vol. 68, p. 452
[3] Journal of Organic Chemistry, 1976, vol. 41, # 21, p. 3491 - 3493
  • 3
  • [ 629-27-6 ]
  • [ 64-17-5 ]
  • [ 201230-82-2 ]
  • [ 123-29-5 ]
Reference: [1] Organic Letters, 2006, vol. 8, # 7, p. 1383 - 1386
[2] Chemistry - A European Journal, 2012, vol. 18, # 30, p. 9415 - 9422
[3] Tetrahedron Letters, 1991, vol. 32, # 36, p. 4733 - 4736
[4] Journal of the American Chemical Society, 1997, vol. 119, # 23, p. 5465 - 5466
  • 4
  • [ 629-27-6 ]
  • [ 64-17-5 ]
  • [ 929-61-3 ]
  • [ 123-29-5 ]
Reference: [1] Journal of Organic Chemistry, 1991, vol. 56, # 13, p. 4320 - 4322
  • 5
  • [ 64-17-5 ]
  • [ 201230-82-2 ]
  • [ 71841-81-1 ]
  • [ 629-27-6 ]
  • [ 929-61-3 ]
  • [ 123-29-5 ]
Reference: [1] Tetrahedron Letters, 1991, vol. 32, # 26, p. 3091 - 3094
  • 6
  • [ 629-27-6 ]
  • [ 64-17-5 ]
  • [ 201230-82-2 ]
  • [ 929-61-3 ]
  • [ 123-29-5 ]
Reference: [1] Journal of Organic Chemistry, 1991, vol. 56, # 13, p. 4320 - 4322
  • 7
  • [ 629-27-6 ]
  • [ 123-08-0 ]
  • [ 24083-13-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2003, vol. 11, # 22, p. 4693 - 4711
[2] Journal fuer Praktische Chemie (Leipzig), 1940, vol. <2>155, p. 332,340
[3] J. Gen. Chem. USSR (Engl. Transl.), 1976, vol. 46, p. 2044 - 2048[4] Zhurnal Obshchei Khimii, 1976, vol. 46, p. 2125 - 2130
  • 8
  • [ 629-27-6 ]
  • [ 24083-13-4 ]
Reference: [1] Organic and Biomolecular Chemistry, 2015, vol. 13, # 22, p. 6225 - 6241
  • 9
  • [ 16156-52-8 ]
  • [ 629-27-6 ]
  • [ 2386-57-4 ]
Reference: [1] New Journal of Chemistry, 2005, vol. 29, # 9, p. 1195 - 1198
  • 10
  • [ 10307-28-5 ]
  • [ 629-27-6 ]
  • [ 2386-57-4 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1992, # 10, p. 1721 - 1724
  • 11
  • [ 872-31-1 ]
  • [ 629-27-6 ]
  • [ 65016-62-8 ]
Reference: [1] European Journal of Organic Chemistry, 2015, vol. 2015, # 24, p. 5448 - 5452
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