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[ CAS No. 74-31-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 74-31-7
Chemical Structure| 74-31-7
Structure of 74-31-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 74-31-7 ]

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Product Details of [ 74-31-7 ]

CAS No. :74-31-7 MDL No. :MFCD00003015
Formula : C18H16N2 Boiling Point : -
Linear Structure Formula :C6H5NHC6H4NHC6H5 InChI Key :UTGQNNCQYDRXCH-UHFFFAOYSA-N
M.W : 260.33 Pubchem ID :6319
Synonyms :

Calculated chemistry of [ 74-31-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 0.0
Num. H-bond donors : 2.0
Molar Refractivity : 85.53
TPSA : 24.06 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.81
Log Po/w (XLOGP3) : 5.04
Log Po/w (WLOGP) : 5.17
Log Po/w (MLOGP) : 4.24
Log Po/w (SILICOS-IT) : 3.52
Consensus Log Po/w : 4.16

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.03
Solubility : 0.00242 mg/ml ; 0.00000931 mol/l
Class : Moderately soluble
Log S (Ali) : -5.29
Solubility : 0.00135 mg/ml ; 0.00000517 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.54
Solubility : 0.00000756 mg/ml ; 0.000000029 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.96

Safety of [ 74-31-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P273-P280 UN#:N/A
Hazard Statements:H317-H412 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 74-31-7 ]

* 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 [ 74-31-7 ]

[ 74-31-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 74-31-7 ]
  • [ 2620-76-0 ]
  • C56H40N6 [ No CAS ]
YieldReaction ConditionsOperation in experiment
62% With tri-tert-butyl phosphine; bis(dibenzylideneacetone)-palladium(0); sodium t-butanolate; In toluene;Reflux; N, 100 ml N'- diphenyl -p-phenylenediamine 1.0g (3.84 mmol), 2 - (4 - bromophenyl) - N N-phenylbenzobenzoimidazole (2 - (4 - Bromophenyl) - N-phenylbenzoimidazole (N, N' - N-phenylbenzimidazoles) 2.8g (8.07 mmol), Pd (dba) are added to2Unitunitunito 220 mg (0.384 mmol), 50% P (t-Bu)3Unitz 310 mg (0.765 mmol). NaOOOOOOOtBu922mg (9.60 mmol) 20 ml and toluene (Tolulu)The reaction was terminated, cooled to normal temperature, solidified with MeOH, and filtered. The solid was purified by silica gel column chromatography (MC: HEX), and then solidified, with EA, and filtered, whereby a yellow solid compound 2 - 126 (LT17 - 35 - 614) 1.9g (yield :) was obtained. Unitz 62.0%).
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