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[ CAS No. 29682-41-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 29682-41-5
Chemical Structure| 29682-41-5
Chemical Structure| 29682-41-5
Structure of 29682-41-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 29682-41-5 ]

CAS No. :29682-41-5 MDL No. :MFCD00001036
Formula : C6H3Cl2I Boiling Point : -
Linear Structure Formula :- InChI Key :SBHVNORGKIPGCL-UHFFFAOYSA-N
M.W : 272.90 Pubchem ID :122452
Synonyms :

Calculated chemistry of [ 29682-41-5 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.18
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.38
Log Po/w (XLOGP3) : 4.26
Log Po/w (WLOGP) : 3.6
Log Po/w (MLOGP) : 4.37
Log Po/w (SILICOS-IT) : 4.11
Consensus Log Po/w : 3.74

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.71
Solubility : 0.00533 mg/ml ; 0.0000195 mol/l
Class : Moderately soluble
Log S (Ali) : -3.97
Solubility : 0.0291 mg/ml ; 0.000107 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.58
Solubility : 0.00719 mg/ml ; 0.0000264 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.16

Safety of [ 29682-41-5 ]

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 [ 29682-41-5 ]

* 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 [ 29682-41-5 ]
  • Downstream synthetic route of [ 29682-41-5 ]

[ 29682-41-5 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 29682-41-5 ]
  • [ 52977-63-6 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2003, vol. 11, # 8, p. 1769 - 1780
  • 2
  • [ 29682-41-5 ]
  • [ 79-10-7 ]
  • [ 1201-99-6 ]
Reference: [1] Journal of Medicinal Chemistry, 1999, vol. 42, # 17, p. 3412 - 3420
  • 3
  • [ 29682-41-5 ]
  • [ 124-41-4 ]
  • [ 106-46-7 ]
  • [ 583-78-8 ]
  • [ 1984-58-3 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1931, vol. 50, p. 753,779
  • 4
  • [ 29682-41-5 ]
  • [ 68034-76-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2003, vol. 11, # 8, p. 1769 - 1780
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