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[ CAS No. 16011-97-5 ] {[proInfo.proName]}

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Chemical Structure| 16011-97-5
Chemical Structure| 16011-97-5
Structure of 16011-97-5 * Storage: {[proInfo.prStorage]}

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Product Citations

Product Citations

Zhang, Boyuan ; Garner, Marc H. ; Li, Liang , et al. DOI: PubMed ID:

Abstract: Designing highly insulating sub-nanometer mols. is difficult because tunneling conductance increases exponentially with decreasing mol. length. This challenge is further enhanced by the fact that most mols. cannot achieve full conductance suppression with destructive quantum interference. Here, we present results for a series of small saturated heterocyclic alkanes where we show that conductance is suppressed due to destructive interference. Using the STM-BJ technique and d. functional theory calculations, we confirm that their single-mol. junction conductance is lower than analogous alkanes of similar length. We rationalize the suppression of conductance in the junctions through anal. of the computed ballistic c.d. We find there are highly sym. ring currents, which reverse direction at the antiresonance in the Landauer transmission near the Fermi energy. This pattern has not been seen in earlier studies of larger bicyclic systems exhibiting interference effects and constitutes clear-cut evidence of destructive σ-interference. The finding of heterocyclic alkanes with destructive quantum interference charts a pathway for chem. design of short mol. insulators using organic mols.

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Product Details of [ 16011-97-5 ]

CAS No. :16011-97-5 MDL No. :MFCD00039799
Formula : C6H16N2 Boiling Point : -
Linear Structure Formula :CH3NH(CH2)4NHCH3 InChI Key :CZPRYVBLOUZRGD-UHFFFAOYSA-N
M.W : 116.20 Pubchem ID :85238
Synonyms :
Chemical Name :N1,N4-Dimethylbutane-1,4-diamine

Calculated chemistry of [ 16011-97-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 5
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 36.56
TPSA : 24.06 ?2

Pharmacokinetics

GI absorption : High
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) : -6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.08
Log Po/w (XLOGP3) : 0.08
Log Po/w (WLOGP) : 0.21
Log Po/w (MLOGP) : 0.61
Log Po/w (SILICOS-IT) : 0.43
Consensus Log Po/w : 0.68

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.28
Solubility : 60.9 mg/ml ; 0.524 mol/l
Class : Very soluble
Log S (Ali) : -0.14
Solubility : 84.3 mg/ml ; 0.725 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.32
Solubility : 0.552 mg/ml ; 0.00475 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 16011-97-5 ]

Signal Word:Danger Class:8,3
Precautionary Statements:P260-P280-P284-P305+P351+P338-P310 UN#:2920
Hazard Statements:H226-H302+H312-H314-H330 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 16011-97-5 ]

* 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.

  • Downstream synthetic route of [ 16011-97-5 ]

[ 16011-97-5 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 16011-97-5 ]
  • [ 1709-71-3 ]
  • C26H44N2O10 [ No CAS ]
YieldReaction ConditionsOperation in experiment
at 60℃; for 2h;Cooling with ice; (2) Under ice cooling, 31.9 g of N,N'-dimethyl-1,4-butanediamine was added dropwise to the reaction system, and after the completion of the dropwise addition, the temperature was raised to 60 C, and the reaction was continued for 2 hours; (3) After the reaction is completed, the temperature is lowered to room temperature, and the product is washed 2-3 times with deionized water, and then washed 2-3 times with a 1 wt% aqueous NaOH solution.Finally, it is washed with deionized water to neutrality, transferred to a beaker, added with an appropriate amount of anhydrous sodium sulfate, dried for 24 hours, and filtered to obtain a methacrylate monomer for a dental restorative material
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