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[ CAS No. 311-28-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 311-28-4
Chemical Structure| 311-28-4
Structure of 311-28-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 311-28-4 ]

CAS No. :311-28-4 MDL No. :MFCD00011636
Formula : C16H36IN Boiling Point : -
Linear Structure Formula :- InChI Key :DPKBAXPHAYBPRL-UHFFFAOYSA-M
M.W : 369.37 Pubchem ID :67553
Synonyms :
Tetra-n-butylammonium iodide;TBAI

Calculated chemistry of [ 311-28-4 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 12
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 95.42
TPSA : 0.0 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) : -7.48 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.12
Log Po/w (XLOGP3) : 1.51
Log Po/w (WLOGP) : 2.01
Log Po/w (MLOGP) : 1.25
Log Po/w (SILICOS-IT) : 4.71
Consensus Log Po/w : 2.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.29
Solubility : 1.9 mg/ml ; 0.00514 mol/l
Class : Soluble
Log S (Ali) : -1.12
Solubility : 28.1 mg/ml ; 0.0762 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -6.35
Solubility : 0.000166 mg/ml ; 0.000000449 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.97

Safety of [ 311-28-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 311-28-4 ]

* 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 [ 311-28-4 ]
  • Downstream synthetic route of [ 311-28-4 ]

[ 311-28-4 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 311-28-4 ]
  • [ 110-17-8 ]
  • [ 2915-53-9 ]
Reference: [1] Patent: US4434091, 1984, A,
  • 2
  • [ 311-28-4 ]
  • [ 2052-49-5 ]
Reference: [1] Collection of Czechoslovak Chemical Communications, 1988, vol. 53, # 12, p. 3164 - 3170
[2] Bulletin of the Chemical Society of Japan, 1986, vol. 59, # 3, p. 833 - 838
[3] Journal of the American Chemical Society, 2011, vol. 133, # 7, p. 2116 - 2119
[4] Chemistry of Natural Compounds, 2012, vol. 48, # 2, p. 189 - 193
  • 3
  • [ 110-85-0 ]
  • [ 39856-50-3 ]
  • [ 24424-99-5 ]
  • [ 311-28-4 ]
  • [ 571189-16-7 ]
Reference: [1] Patent: US2003/149001, 2003, A1,
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