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[ CAS No. 23308-82-9 ] {[proInfo.proName]}

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Chemical Structure| 23308-82-9
Chemical Structure| 23308-82-9
Structure of 23308-82-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 23308-82-9 ]

CAS No. :23308-82-9 MDL No. :MFCD00021866
Formula : C9H12O2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZUBPFBWAXNCEOG-UHFFFAOYSA-N
M.W : 152.19 Pubchem ID :90902
Synonyms :

Calculated chemistry of [ 23308-82-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.87
TPSA : 29.46 ?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) : -5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.18
Log Po/w (XLOGP3) : 1.81
Log Po/w (WLOGP) : 1.42
Log Po/w (MLOGP) : 1.53
Log Po/w (SILICOS-IT) : 1.83
Consensus Log Po/w : 1.76

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.2
Solubility : 0.97 mg/ml ; 0.00638 mol/l
Class : Soluble
Log S (Ali) : -2.05
Solubility : 1.36 mg/ml ; 0.00895 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.37
Solubility : 0.652 mg/ml ; 0.00429 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.7

Safety of [ 23308-82-9 ]

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

Application In Synthesis of [ 23308-82-9 ]

* 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 [ 23308-82-9 ]

[ 23308-82-9 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 23308-82-9 ]
  • [ 50919-07-8 ]
YieldReaction ConditionsOperation in experiment
60% Triphenylphosphine (1.2 equiv.) and phthalimide(1 equiv.) were added to a solution of (R)-1h (0.23 mmol)in 3 mL of dry tetrahydrofuran (THF), under nitrogenatmosphere and magnetic stirring. The solution wascooled to 0 C and diisopropyl azodicarboxylate (DIAD,1.2 equiv.) was added. The mixture was heated to 25 Cand stirred for approximately 3 h. The solvent wasremoved by vacuum and the product was purified by flashchromatography using a hexane/ethyl acetate gradientas the mobile phase and a Biotage Isolera Spektra Onesystem. The protected amine was dissolved in THF (3 mL)and ethanol (1 mL), and hydrazine monohydrate (50 muL)was added. The reaction was stirred at 66 C for 2 h.The white suspension formed was filtered and washedwith THF, and the organic solvent was evaporated invacuum, producing a light-yellow oil, (S)-3h, with 60%yield (0.14 mmol). MS (m/z, %): 151 (M+, 9), 136 (100),109 (16), 94 (10), 77 (8), 44 (12); 1H NMR (400 MHz,CDCl3) delta 1.39 (d, 3H, J 6.8 Hz), 1.86 (br s, 2H), 3.82(s, 3H), 4.10 (q, 1H, J 6.8 Hz), 6.78 (m, 1H), 6.93 (m,2H), 7.26 (m, 1H); 13C NMR (100 MHz, CDCl3)delta 25.5,51.3, 55.2, 111.4, 112.2, 118.1, 129.5, 149.4, 159.9;[alpha]D20 -26.0 (c 1.0; CHCl3) 91% ee (S), Lit.47 [alpha]D20 -26.8(c 1.15; CHCl3) ? 96% ee for the (S)-enantiomer.47 In order to determine the enantiomeric excess, the enantioenrichedamine (S)-3h was acetylated and its GC chromatogramcompared to that obtained for the acetylated racemiccompound. Thus, chemical acetylation was carried outusing approximately 1 mg of the amine (S)-3h dissolvedin ethyl acetate (1 mL), added with K2CO3 (10 mg) andacetic anhydride (250 muL). The mixture was shaken at30 C and 900 rpm for 1 h and an aqueous 10 mol L-1NaOH solution (200 muL) was added. The organic layerwas separated, dried with anhydrous sodium sulfate andtransferred to a GC glass vial for analysis.48 Enantiomericexcess was determined by GC-FID at temperatures of120-160 C (0.4 C min-1) and 160-180 C (5 C min-1) and kept constant for 5 min; tS = 91.86 min [(S)-enantiomer];tR 93.08 min [(R)-enantiomer].
  • 2
  • [ 23308-82-9 ]
  • [ 123441-03-2 ]
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