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[ CAS No. 119-91-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 119-91-5
Chemical Structure| 119-91-5
Structure of 119-91-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 119-91-5 ]

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Product Citations

Product Citations

Sydney Moise ;

Abstract: With an increased concern for climate change in the recent years, a significant area of research has been devoted to the reduction of greenhouse gases. Carbon dioxide (CO2) resides in the atmosphere between 300 – 1000 years, making the reduction of the molecule a substantial field of study.1 Amines have been used as CO2 scrubbing agents in literature historically, due to their ability to form bonds to carbon.2 Although studies involving metal catalysts and amines have been reported numerous times, research involving chemical reduction of CO2 using purely amines is scarce. In this paper, amines, in addition to hydride donors and other additives, were used to chemically reduce CO2. Additionally, six ruthenium hydrides were synthesized and were used in combination with amines to electrochemically reduce CO2.

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Product Details of [ 119-91-5 ]

CAS No. :119-91-5 MDL No. :MFCD00006740
Formula : C18H12N2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :WPTCSQBWLUUYDV-UHFFFAOYSA-N
M.W : 256.30 Pubchem ID :8412
Synonyms :

Calculated chemistry of [ 119-91-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 20
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 82.48
TPSA : 25.78 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.01
Log Po/w (XLOGP3) : 4.31
Log Po/w (WLOGP) : 4.45
Log Po/w (MLOGP) : 3.16
Log Po/w (SILICOS-IT) : 4.49
Consensus Log Po/w : 3.88

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.82
Solubility : 0.00389 mg/ml ; 0.0000152 mol/l
Class : Moderately soluble
Log S (Ali) : -4.57
Solubility : 0.00698 mg/ml ; 0.0000272 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.52
Solubility : 0.00000767 mg/ml ; 0.0000000299 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.98

Safety of [ 119-91-5 ]

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

Application In Synthesis of [ 119-91-5 ]

* 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 [ 119-91-5 ]

[ 119-91-5 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 27148-03-4 ]
  • zinc(II) nitrate hexahydrate [ No CAS ]
  • [ 119-91-5 ]
  • 2C7H4NO2S2(1-)*Zn(2+)*C18H12N2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
90% A Zn(NO3)2*6H2O dissolution (10.3 mg, 0.0346 mmol/2 ml ethanol:water 1:1) was added to another dissolution of <strong>[27148-03-4]thiosaccharine</strong> (12.3 mg, 0.062 mmol/2 ml ethanol:water 1:1). Finally, solid 2,2'-biquinoline was added (9.4 mg, 0.0367 mmol/2 ml ethanol:water1:1). A pale yellow powder was then obtained. Yield: 90%. Molar conductivity (mS M1) = 26.3. Analytical percent composition calculated for C32H20N4O4S4Zn: C = 53.520%; H = 2.807%; N = 7.801%. Found: C = 53.884%; H = 2.761%; N = 7.698%. Soluble in DMSO and DMF. Almost insoluble in water, ethanol, methanol, acetone, dichloromethane and chloroform. [DMSO, kmaxnm]: 339 1H NMR (300 MHz, DMSO) d 8.80 (dd, 1H), 8.58 (dd, 1H), 8.19(dd, 1H), 8.08 (dd, 1H), 7.89-7.95 (m, 1H), 7.85 (td, 1H), 7.53-7.73 (m, 4H). 13C NMR (75 MHz, DMSO) d 191.54 (C1), 155.21(C16), 147.16 (C8), 137.80 (C7), 137.36 (C14), 136.32 (C2), 132.16 (C4), 130.99 (C5), 130.18 (C10), 129.31 (C12), 128.16 (C13), 128.03(C11), 127.42 (C9), 125.10 (C3), 119.05 (C6), 118.87 (C15).
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