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[ CAS No. 628-77-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 628-77-3
Chemical Structure| 628-77-3
Chemical Structure| 628-77-3
Structure of 628-77-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 628-77-3 ]

CAS No. :628-77-3 MDL No. :MFCD00001101
Formula : C5H10I2 Boiling Point : -
Linear Structure Formula :- InChI Key :IAEOYUUPFYJXHN-UHFFFAOYSA-N
M.W : 323.94 Pubchem ID :12354
Synonyms :

Calculated chemistry of [ 628-77-3 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.08
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) : -5.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.47
Log Po/w (XLOGP3) : 4.1
Log Po/w (WLOGP) : 3.03
Log Po/w (MLOGP) : 3.61
Log Po/w (SILICOS-IT) : 3.26
Consensus Log Po/w : 3.29

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.17
Solubility : 0.022 mg/ml ; 0.000068 mol/l
Class : Moderately soluble
Log S (Ali) : -3.81
Solubility : 0.0507 mg/ml ; 0.000156 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.78
Solubility : 0.0536 mg/ml ; 0.000166 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.7

Safety of [ 628-77-3 ]

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 [ 628-77-3 ]

* 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 [ 628-77-3 ]
  • Downstream synthetic route of [ 628-77-3 ]

[ 628-77-3 ] Synthesis Path-Upstream   1~14

  • 1
  • [ 142-68-7 ]
  • [ 628-77-3 ]
Reference: [1] Heterocycles, 1986, vol. 24, # 11, p. 3043 - 3046
[2] Journal of Organic Chemistry, 1999, vol. 64, # 21, p. 8024 - 8026
[3] RSC Advances, 2015, vol. 5, # 33, p. 26218 - 26222
[4] Journal of the Chemical Society, 1953, p. 2601,2605
[5] J. Gen. Chem. USSR (Engl. Transl.), 1976, vol. 46, p. 1845 - 1846[6] Zhurnal Obshchei Khimii, 1976, vol. 46, p. 1908
  • 2
  • [ 111-29-5 ]
  • [ 628-77-3 ]
Reference: [1] Synthesis, 1983, # 6, p. 460 - 461
[2] Monatshefte fuer Chemie, 1928, vol. 50, p. 107
[3] Tetrahedron Letters, 1979, p. 1801 - 1804
  • 3
  • [ 2374-22-3 ]
  • [ 628-77-3 ]
Reference: [1] Journal of Pharmaceutical Sciences, 1983, vol. 72, # 10, p. 1203 - 1205
  • 4
  • [ 628-76-2 ]
  • [ 628-77-3 ]
Reference: [1] Journal of the American Chemical Society, 1951, vol. 73, p. 949
  • 5
  • [ 111-29-5 ]
  • [ 628-77-3 ]
  • [ 67133-88-4 ]
Reference: [1] Synthetic Communications, 1983, vol. 13, # 5, p. 387 - 392
  • 6
  • [ 111-24-0 ]
  • [ 628-77-3 ]
Reference: [1] Journal of the Chemical Society, 1928, p. 325
[2] Bulletin de la Societe Chimique de France, 1949, p. 472
[3] Journal of Chemical Research, Miniprint, 1983, # 1, p. 101 - 132
  • 7
  • [ 6581-66-4 ]
  • [ 628-77-3 ]
Reference: [1] Journal of Organic Chemistry, 1990, vol. 55, # 9, p. 2927 - 2938
  • 8
  • [ 40339-96-6 ]
  • [ 628-77-3 ]
Reference: [1] Chemische Berichte, 1905, vol. 38, p. 960
  • 9
  • [ 54512-75-3 ]
  • [ 1224161-11-8 ]
  • [ 628-77-3 ]
  • [ 1224161-12-9 ]
Reference: [1] Tetrahedron, 2010, vol. 66, # 14, p. 2642 - 2653
  • 10
  • [ 142-68-7 ]
  • [ 628-77-3 ]
Reference: [1] J. Gen. Chem. USSR (Engl. Transl.), 1988, vol. 58, # 12, p. 2360 - 2367[2] Zhurnal Obshchei Khimii, 1988, vol. 58, # 12, p. 2652 - 2660
  • 11
  • [ 110-94-1 ]
  • [ 628-77-3 ]
Reference: [1] Monatshefte fuer Chemie, 1928, vol. 50, p. 107
  • 12
  • [ 818-38-2 ]
  • [ 628-77-3 ]
Reference: [1] Monatshefte fuer Chemie, 1928, vol. 50, p. 107
  • 13
  • [ 40339-96-6 ]
  • [ 10034-85-2 ]
  • [ 628-77-3 ]
Reference: [1] Chemische Berichte, 1905, vol. 38, p. 959
  • 14
  • [ 10034-85-2 ]
  • [ 628-77-3 ]
Reference: [1] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1904, vol. 138, p. 977[2] Bulletin de la Societe Chimique de France, 1905, vol. <3>33, p. 528
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