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[ CAS No. 16357-59-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 16357-59-8
Chemical Structure| 16357-59-8
Structure of 16357-59-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 16357-59-8 ]

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Product Details of [ 16357-59-8 ]

CAS No. :16357-59-8 MDL No. :MFCD00006703
Formula : C14H17NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :GKQLYSROISKDLL-UHFFFAOYSA-N
M.W : 247.29 Pubchem ID :27833
Synonyms :

Calculated chemistry of [ 16357-59-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 73.55
TPSA : 38.77 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.13
Log Po/w (XLOGP3) : 2.76
Log Po/w (WLOGP) : 2.55
Log Po/w (MLOGP) : 1.86
Log Po/w (SILICOS-IT) : 1.6
Consensus Log Po/w : 2.38

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.03
Solubility : 0.231 mg/ml ; 0.000936 mol/l
Class : Soluble
Log S (Ali) : -3.23
Solubility : 0.146 mg/ml ; 0.00059 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.88
Solubility : 0.323 mg/ml ; 0.00131 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.62

Safety of [ 16357-59-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P330-P362+P364-P403+P233-P501 UN#:N/A
Hazard Statements:H315-H319-H335-H302+H312+H332 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 16357-59-8 ]

* 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 [ 16357-59-8 ]

[ 16357-59-8 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 422-64-0 ]
  • [ 16357-59-8 ]
  • [ 177477-87-1 ]
  • 4-benzyloxy-2-pentafluoroethyl-1-methyl-1H-benzimidazole [ No CAS ]
  • [ 177478-09-0 ]
YieldReaction ConditionsOperation in experiment
In tetrahydrofuran; ethyl acetate; (1) To a solution of 3-benzyloxy-2-amino-N-methylaniline (500 mg) and <strong>[422-64-0]pentafluoropropionic acid</strong> (395 mg) in tetrahydrofuran (3 ml) was added 2-ethoxy-1-ethoxycarbonyl-1,2-dihydroquinoline (1.35 g), and the mixture was stirred for 4 hours at 50° C. To the mixture was further added 2-ethoxy-1-ethoxycarbonyl-1,2-dihydroquinoline (108 mg), and the mixture was stirred for 20 hours. The reaction mixture was concentrated in vacuo, and the residue was dissolved in ethyl acetate. The organic layer was washed with water and brine, dried over magnesium sulfate and evaporated in vacuo. The residue was purified by silica gel column chromatography to give a residue containing 3-benzyloxy-2-pentafluoropropionamido-N-methylaniline and 4-benzyloxy-2-pentafluoroethyl-1-methyl-1H-benzimidazole.
  • 2
  • C13H22N2O6 [ No CAS ]
  • [ 71176-54-0 ]
  • [ 16357-59-8 ]
  • C21H31N3O7 [ No CAS ]
YieldReaction ConditionsOperation in experiment
36% In methanol; dichloromethane; at 20℃; Compound 23 (5.6 g, 18.52 mmol) was dissolved in DCM (118 mL) andmethanol (58.8 mL). Diol24 (2.70 g, 17.64 mmol) and EEDQ (8.72 g, 35.3 mmol) wereadded and the reaction was stirred at rt overnight. The reaction mixture was concentratedand ethyl acetate was added to the residue. The resulting slurry was filtered, washed with ethyl acetate and dried under vacuum/N2 to give compound 25 as a white solid(2.79 g, 36percent yield). 1H NMR (400 MHz, DMSO-d6): 8 9.82 (s, 1H), 8.05, (d, 1H, J =9.2 Hz), 8.01 (d, 1H, J = 7.2 Hz), 7.46 (s, 2H), 6.95 (3, 1H), 5.21-5.12 (m, 2H), 4.47-4.42 (m, 4H), 4.40-4.33 (m, 1H), 4.33-4.24 (m, 1H), 3.58 (s, 3H), 2.33-2.26 (m, 2H),2.16-2.09 (m, 2H), 1.54-1.46 (m, 4H), 1.30 (d, 3H, J = 7.2 Hz), 1.22 (d, 3H, J = 4.4 Hz). LCMS = 2.894 min (8 min method). Mass observed (ESI+): 438.20 (M+H).
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