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[ CAS No. 65039-05-6 ] {[proInfo.proName]}

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Chemical Structure| 65039-05-6
Chemical Structure| 65039-05-6
Structure of 65039-05-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 65039-05-6 ]

CAS No. :65039-05-6 MDL No. :MFCD08276307
Formula : C8H15IN2 Boiling Point : -
Linear Structure Formula :- InChI Key :XREPTGNZZKNFQZ-UHFFFAOYSA-M
M.W : 266.12 Pubchem ID :11448496
Synonyms :

Calculated chemistry of [ 65039-05-6 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.62
Num. rotatable bonds : 3
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 57.73
TPSA : 8.81 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.51
Log Po/w (XLOGP3) : 2.19
Log Po/w (WLOGP) : -1.88
Log Po/w (MLOGP) : 1.63
Log Po/w (SILICOS-IT) : 0.89
Consensus Log Po/w : 0.46

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.01
Solubility : 0.261 mg/ml ; 0.000982 mol/l
Class : Soluble
Log S (Ali) : -2.01
Solubility : 2.61 mg/ml ; 0.0098 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.55
Solubility : 7.53 mg/ml ; 0.0283 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.62

Safety of [ 65039-05-6 ]

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 [ 65039-05-6 ]

* 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 [ 65039-05-6 ]
  • Downstream synthetic route of [ 65039-05-6 ]

[ 65039-05-6 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 65039-05-6 ]
  • [ 79917-90-1 ]
Reference: [1] Green Chemistry, 2009, vol. 11, # 10, p. 1507 - 1510
[2] Molecules, 2012, vol. 17, # 4, p. 4007 - 4027
  • 2
  • [ 65039-05-6 ]
  • [ 174501-64-5 ]
Reference: [1] Molecules, 2012, vol. 17, # 4, p. 4007 - 4027
[2] Green Chemistry, 2009, vol. 11, # 10, p. 1507 - 1510
  • 3
  • [ 65039-05-6 ]
  • [ 90076-65-6 ]
  • [ 174899-83-3 ]
Reference: [1] Physical Chemistry Chemical Physics, 2018, vol. 20, # 16, p. 11437 - 11443
[2] Chemistry of Materials, 2010, vol. 22, # 3, p. 1203 - 1208
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