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[ CAS No. 70500-72-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 70500-72-0
Chemical Structure| 70500-72-0
Structure of 70500-72-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 70500-72-0 ]

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Product Details of [ 70500-72-0 ]

CAS No. :70500-72-0 MDL No. :MFCD04117979
Formula : C9H7NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :DBSPUDKBNOZFMX-UHFFFAOYSA-N
M.W : 161.16 Pubchem ID :10975787
Synonyms :

Calculated chemistry of [ 70500-72-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 45.79
TPSA : 53.35 ?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) : -6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.41
Log Po/w (XLOGP3) : 1.81
Log Po/w (WLOGP) : 1.65
Log Po/w (MLOGP) : 0.98
Log Po/w (SILICOS-IT) : 1.48
Consensus Log Po/w : 1.46

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.6
Solubility : 0.408 mg/ml ; 0.00253 mol/l
Class : Soluble
Log S (Ali) : -2.55
Solubility : 0.454 mg/ml ; 0.00282 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.54
Solubility : 0.466 mg/ml ; 0.00289 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.41

Safety of [ 70500-72-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 70500-72-0 ]

* 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 [ 70500-72-0 ]

[ 70500-72-0 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 29882-07-3 ]
  • [ 70500-72-0 ]
  • 7-(4,4-dimethoxybutoxy)quinolin-2(1H)-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
80% In a round bottom, flask, 5.0 g of 7-hydroxyquinolin-2(1H)-one, 7.5 g K2CO3 and 25 ml DMF were taken at 25-35° C. and the reaction mixture was stirred for 30 minutes at 25-35° C. 5.20 g <strong>[29882-07-3]4-chloro-1,1-dimethoxybutane</strong> was added into the reaction mixture and stirred for 10 hours at 70-75° C. After completion of the reaction, the reaction mixture was cooled to 25-35° C. and added into water. The solid was filtered and washed with water and dried in a hot air oven at 45-50° C. to obtain compound of the Formula (Y). Yield: 80percent.
With tetrabutylammomium bromide; potassium carbonate; In dimethyl sulfoxide; at 20 - 70℃; for 20h; [0123] Compound of Formula (XI) (35 g), K2C03 (30 g), TBAB (35 g), DMSO (245 mL), and Compound of Formula (XII) (39.8g) were sequentially added to a suitable flask at 20-40°C. The mixture was heated to 60-70°C and stirred for not longer than 20 hr. After the reaction was complete, H20 was slowly added and the resulting solution was stirred for 1 hr. After an hour, additional H20 was added. The mixture was then cooled to 0-10°C and stirred for another 2 hr. The mixture was filtered and dried. Dry Compound of Formula (XIII) (56.5 g) was isolated in 93.8percent yield with 83.26percent purity.
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