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[ CAS No. 93-90-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 93-90-3
Chemical Structure| 93-90-3
Structure of 93-90-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 93-90-3 ]

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Product Details of [ 93-90-3 ]

CAS No. :93-90-3 MDL No. :MFCD00020572
Formula : C9H13NO Boiling Point : No data available
Linear Structure Formula :- InChI Key :VIIZJXNVVJKISZ-UHFFFAOYSA-N
M.W : 151.21 Pubchem ID :62340
Synonyms :

Calculated chemistry of [ 93-90-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.62
TPSA : 23.47 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.95
Log Po/w (XLOGP3) : 1.73
Log Po/w (WLOGP) : 1.12
Log Po/w (MLOGP) : 1.53
Log Po/w (SILICOS-IT) : 1.11
Consensus Log Po/w : 1.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.07
Solubility : 1.28 mg/ml ; 0.00845 mol/l
Class : Soluble
Log S (Ali) : -1.84
Solubility : 2.19 mg/ml ; 0.0145 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.34
Solubility : 0.696 mg/ml ; 0.0046 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 93-90-3 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P337+P313-P305+P351+P338-P302+P352-P332+P313-P362 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 93-90-3 ]

* 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.

  • Downstream synthetic route of [ 93-90-3 ]

[ 93-90-3 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 78473-00-4 ]
  • [ 93-90-3 ]
  • C16H14Cl2N4O [ No CAS ]
YieldReaction ConditionsOperation in experiment
58% Azo-3CN was synthesized following modified two-step procedures as described in the literature [15]. (1) Diazotization: A solution of 4-amino-3,5-dichlorobenzonitril (3mmol) in 10mL ethanol with sulfonic acid (9mmol) was cooled to 4C and a solution of sodium nitrite (4mmol) in 1mL water was added dropwise to the solution. The resulting mixture was stirred for 6h on ice bath. Then the solution of diazonium salt was reacted with 2-(methylphenylamino)ethanol (3mmol) in ethanol at 4C for 12h. The reaction mixture was poured into water and the precipitate was filtered. The red powder was purified by recrystallization in methanol. Yield: 58%; 1H NMR (300MHz, CDCl3): delta=3.16 (s, 3H), 3.67 (t, 2H, J=3.2Hz), 3.91 (t, 2H, J=3.3Hz), 6.84 (d, 2H, J=6.6Hz), 7.67 (s, 2H), 7.91 (d, 2H, J=6.6Hz) ppm. (2) Cyanation: A solution of Azo-3Cl (7mmol) in 20mL anhydrous DMF with copper(I) cyanide (CuCN, 15mmol) was purged with argon gas for 1h. After purging, the mixture was stirred at 130C for 6h. Then the reaction mixture was extracted with water/chloroform. The organic layer was drying with MgSO4 and evaporated under reduced pressure. The purple solid was purified by silica column with eluent chloroform/ethyl acetate (5:1). Yield: 31%; 1H NMR (300MHz, DMSO-d6): delta=2.47 (m, 3H), 3.19 (s, 2H), 3.62 (s, 2H), 7.0 (d, 2H, J=7.2Hz), 7.82 (d, 2H, J=6.9Hz), 8.7 (s, 2H) ppm; 13C NMR (75MHz, DMSO-d6): delta=54.59, 58.56, 106.89, 110.08, 113.13, 115.68, 116.26, 142.62, 155.64, 157.16ppm; HR-MS (ESI+): m/z: calcd for C18H14N6O: 330.12 [M+]; found: 329.11.
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