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[ CAS No. 65651-80-1 ] {[proInfo.proName]}

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Chemical Structure| 65651-80-1
Chemical Structure| 65651-80-1
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Quality Control of [ 65651-80-1 ]

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Product Details of [ 65651-80-1 ]

CAS No. :65651-80-1 MDL No. :MFCD01075735
Formula : C9H15NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :VFFHLZJSZHWXAJ-VMPITWQZSA-N
M.W : 169.22 Pubchem ID :639785
Synonyms :

Calculated chemistry of [ 65651-80-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.88
TPSA : 29.54 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.57
Log Po/w (XLOGP3) : 1.33
Log Po/w (WLOGP) : 0.78
Log Po/w (MLOGP) : 0.9
Log Po/w (SILICOS-IT) : 1.29
Consensus Log Po/w : 1.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.46
Solubility : 5.83 mg/ml ; 0.0344 mol/l
Class : Very soluble
Log S (Ali) : -1.55
Solubility : 4.75 mg/ml ; 0.0281 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.89
Solubility : 21.8 mg/ml ; 0.129 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.32

Safety of [ 65651-80-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 65651-80-1 ]

* 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 [ 65651-80-1 ]

[ 65651-80-1 ] Synthesis Path-Downstream   1~16

  • 1
  • [ 123-75-1 ]
  • [ 623-47-2 ]
  • [ 65651-80-1 ]
YieldReaction ConditionsOperation in experiment
> 99% With water; In neat (no solvent); at 20℃; for 0.166667h;Sealed tube; Green chemistry; General procedure: Ethyl propiolate (0.5 mmol) was slowly added with stirring to amixture of N-methylaniline (0.6 mmol) and distilled H2O (0.1mL) in a 2 mL vial, and the vial then sealed. The mixture washeated at 80 C with stirring for 1 h. The reaction was thenquenched with sat. brine (0.5 mL), and the mixture was cooledto r.t. and extracted with EtOAc (3 × 1 mL) by pipette in thesame vial. The combined organic layers were dried (Na2SO4), filtered,and concentrated under reduced pressure. The residuewas purified by column chromatography [silica gel, PE-EtOAc(8:1)] to give a pale yellow oil
86% In toluene; at 23℃; for 12h; To a solution of ethyl propiolate (2.96 mL, 29.6 mmol) in toluene (20 mL) was addeddropwise a solution of pyrrolidine (2.4 mL, 29.0 mmol) in toluene (5 mL). The mixture was stirred at 23 C for 12 h and concentrated. The residue was purified by flash chromatography (eluting gradient: 0-10% ethyl acetate in petroleum ether) to give (E)-ethyl 3-(pyrrolidin- 1- yl)acrylate as a yellow oil (4.2 g, 86%). ‘H NMR (400 MHz, CDC13) 0 7.63 (d, J = 12.8 Hz, 1H), 4.44 (d, J = 12.8 Hz, 1H), 4.10 (q, J =7.2 Hz, 2H), 3.37 - 3.10 (m, 4H), 2.02 - 1.97 (m,4H), 1.23 (t, J =7.2 Hz, 3H).
In benzene; EXAMPLE 73 Preparation of Ethyl β-Pyrrolidinylacrylate. A solution of 29.43 g of ethyl propiolate (0.30 mol) in 200 ml of benzene was held at 25 in a water bath with magnetic stirring. A solution of 21.34 g of pyrrolidine in 50 ml of benzene was added dropwise over a period of 45 minutes, during which time the temperature rose to 35. The clear brown solution was stirred overnight and the solvent under reduced pressure at 55. The residue was distilled under reduced pressure to give 35.05 g of yellow oil, boiling point 110 (0.4 torr), which crystallized upon standing. The yellow solid was recrystallized from petroleum ether to give 31.36 (62%) of yellowish platelets, m.p. 37.5-39.5.
In benzene; EXAMPLE 72 Preparation of Ethyl β-Pyrrolidinylacrylate. A solution of 29.43 g of ethyl propiolate (0.30 mol) in 200 ml of benzene was held at 25 in a water bath with magnetic stirring. A solution of 21.34 g of pyrrolidine in 50 ml of benzene was added dropwise over a period of 45 minutes, during which time the temperature rose to 35. The clear brown solution was stirred overnight and the solvent removed under reduced pressure at 55. The residue was distilled under reduced pressure to give 35.05 g of yellow oil, boiling point 110 (0.4 torr), which crystallized upon standing. The yellow solid was recrystallized from petroleum ether to give 31.36 (62%) of yellowish platelets, m.p. 37.5-39.5.

  • 2
  • [ 110-78-1 ]
  • [ 65651-80-1 ]
  • [ 82957-60-6 ]
  • 3
  • [ 65651-80-1 ]
  • [ 4392-24-9 ]
  • [ 4105-92-4 ]
  • [ 86576-75-2 ]
  • [ 86576-76-3 ]
  • 4
  • [ 124-38-9 ]
  • [ 65651-80-1 ]
  • [ 2401-96-9 ]
  • 5
  • [ 369-57-3 ]
  • [ 65651-80-1 ]
  • ethyl 2-benzenehydrazonyl-3-pyrrolidiniumpropanoate tetrafluoroborate [ No CAS ]
  • 6
  • [ 369-57-3 ]
  • [ 65651-80-1 ]
  • [ 67286-70-8 ]
  • 7
  • [ 456-27-9 ]
  • [ 65651-80-1 ]
  • C15H19N4O4(1+)*BF4(1-) [ No CAS ]
  • 8
  • 3-methoxybenzenediazonium tetrafluoroborate [ No CAS ]
  • [ 65651-80-1 ]
  • ethyl 2-(m-methoxybenzenehydrazonyl)-3-pyrrolidiniumpropanoate tetrafluoroborate [ No CAS ]
  • 9
  • [ 100-39-0 ]
  • [ 65651-80-1 ]
  • ethyl 2-formyl-3-phenylpropionate [ No CAS ]
  • [ 86576-74-1 ]
  • 10
  • [ 65651-80-1 ]
  • C9H14(2)HNO2 [ No CAS ]
  • 11
  • [ 65651-80-1 ]
  • [ 103-71-9 ]
  • [ 82957-64-0 ]
  • 12
  • [ 65651-80-1 ]
  • [ 103-72-0 ]
  • [ 82957-65-1 ]
  • 13
  • [ 65651-80-1 ]
  • [ 592-82-5 ]
  • [ 82957-61-7 ]
  • 14
  • [ 65651-80-1 ]
  • [ 152975-99-0 ]
  • Triethyl 1,2-dihydro-2,3,5-pyridinetricarboxylate [ No CAS ]
  • 15
  • [ 65651-80-1 ]
  • [ 163592-53-8 ]
  • Triethyl 6-methyl-5-(methoxycarbonyl)-1,2-dihydro-2,2,3-pyridinetricarboxylate [ No CAS ]
  • 16
  • [ 637-81-0 ]
  • [ 65651-80-1 ]
  • 1-(ethoxycarbonylmethyl)-4-ethoxycarbonyl-1,2,3-triazole [ No CAS ]
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Technical Information

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