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[ CAS No. 6159-05-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 6159-05-3
Chemical Structure| 6159-05-3
Structure of 6159-05-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 6159-05-3 ]

CAS No. :6159-05-3 MDL No. :MFCD00011997
Formula : C24H38Br2N2 Boiling Point : -
Linear Structure Formula :- InChI Key :VRXAJMCFEOESJO-UHFFFAOYSA-L
M.W : 514.38 Pubchem ID :80262
Synonyms :
Diheptylviologen dibromide

Calculated chemistry of [ 6159-05-3 ]

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.58
Num. rotatable bonds : 13
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 134.6
TPSA : 7.76 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -2.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : -11.34
Log Po/w (XLOGP3) : 9.23
Log Po/w (WLOGP) : -0.12
Log Po/w (MLOGP) : 4.95
Log Po/w (SILICOS-IT) : 6.38
Consensus Log Po/w : 1.82

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -8.3
Solubility : 0.00000256 mg/ml ; 0.000000005 mol/l
Class : Poorly soluble
Log S (Ali) : -9.29
Solubility : 0.000000263 mg/ml ; 0.0000000005 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -8.11
Solubility : 0.00000396 mg/ml ; 0.0000000077 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 2.86

Safety of [ 6159-05-3 ]

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 [ 6159-05-3 ]

* 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 [ 6159-05-3 ]
  • Downstream synthetic route of [ 6159-05-3 ]

[ 6159-05-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 553-26-4 ]
  • [ 629-04-9 ]
  • [ 6159-05-3 ]
Reference: [1] Russian Journal of General Chemistry, 1996, vol. 66, # 9, p. 1490 - 1496
[2] Patent: CN106916099, 2017, A, . Location in patent: Paragraph 0105; 0106
  • 2
  • [ 553-26-4 ]
  • [ 629-04-9 ]
  • [ 6159-05-3 ]
  • [ 39127-10-1 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1984, # 3, p. 367 - 372
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