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[ CAS No. 16652-76-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 16652-76-9
Chemical Structure| 16652-76-9
Structure of 16652-76-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 16652-76-9 ]

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Product Details of [ 16652-76-9 ]

CAS No. :16652-76-9 MDL No. :MFCD00038908
Formula : C19H25NO5S Boiling Point : -
Linear Structure Formula :C12H17NO2·C7H8SO3 InChI Key :QWUQVUDPBXFOKF-MERQFXBCSA-N
M.W : 379.47 Pubchem ID :11567066
Synonyms :
Chemical Name :H-Val-Obzl.TosOH

Calculated chemistry of [ 16652-76-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.32
Num. rotatable bonds : 6
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 100.7
TPSA : 115.07 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.55
Log Po/w (XLOGP3) : 0.82
Log Po/w (WLOGP) : 3.88
Log Po/w (MLOGP) : 2.73
Log Po/w (SILICOS-IT) : 1.95
Consensus Log Po/w : 2.59

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.65
Solubility : 0.84 mg/ml ; 0.00221 mol/l
Class : Soluble
Log S (Ali) : -2.82
Solubility : 0.576 mg/ml ; 0.00152 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.01
Solubility : 0.371 mg/ml ; 0.000977 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.33

Safety of [ 16652-76-9 ]

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 [ 16652-76-9 ]

* 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 [ 16652-76-9 ]

[ 16652-76-9 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 59969-65-2 ]
  • [ 16652-76-9 ]
  • Z-(2S,3R)-AHPA-(S)-Val-OBzl [ No CAS ]
  • 2
  • [ 16652-76-9 ]
  • [ 128376-65-8 ]
  • C24H30BNO4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylamine; In toluene; for 1h;Heating / reflux;Product distribution / selectivity; A mixture of L-Valine benzyl ester tosylate (132.7 g), 4-(5,5-dimethyl- [1 ,3,2]dioxaborinan-2-yl)-benzaldehyde (330 ml_), Et3N (48.4 ml_) and toluene (413 ml_) was heated at reflux temperature for 1 h. The water while formed was azeotropically separated. Then, the mixture was cooled to room temperature and the solution was washed with aqueous NaHCO3 (317 ml_ x 2) and water (317 ml_). The residual water was azeotropically removed. The toluene was partially distilled (134 ml_) and MeOH (134 ml_) was added. The solution was then cooled to 0-5 0C and NaBH4 (6.5 g) was slowly added. The reaction mixture was stirred at room temperature overnight. Then the solvent was partially distilled (half volume) and the residue was washed with aqueous NaHCO3 (270 ml_). The separated aqueous phase was extracted with toluene (135 ml_ x 2). The combined organic phases were then washed with water (135 ml_). The residual water in the organic layer was azeotropically removed and the residue (aprox. 730 ml_) was used directly in the next step. 1H-NMR (400 MHz, CDCI3): delta 0.91 and 1.02 (s and m, 12 H, CH3), 1.77 (bs, 1 H, NH), 1.93 (m, 1 H, CH(CH3)2), 1.82 (bs, 1 H, NH), 3.05 (d, 1 H, J = 6.4 Hz, CH-N), EPO <DP n="18"/>3.58 and 3.83 (2 d, J = 13.2 Hz, 1 H each, CH2-Ph), 5.16 (s, 2 H, CH2-Ph), 7.28 (d, 2 H, J = 8 Hz, H-Ar), 7.36 (bs, 5 H, H-Ar), 7.73 (d, 2 H, J = 8 Hz, H- Ar) ppm.
  • 3
  • [ 16652-76-9 ]
  • [ 128376-65-8 ]
  • benzyl N-[4-(5,5-dimethyl-[1,3,2]dioxaborinan-2-yl)phenyl-4-yl-methyl]-L-valinate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Example 3: Preparation of (benzyl N-r4-(5,5-dimethyl-H ,3,21dioxaborinan-2- yl)phenyl-4-yl-methyll-L-valinate); A mixture of L-Valine benzyl ester tosylate (132.7 g), 4-(5,5-dimethyl- <n="19"/>[1 ,3,2]dioxaborinan-2-yl)-benzaldehyde (330 ml_), Et3N (48.4 mL) and toluene (413 mL) was heated at reflux temperature for 1 h. The water while formed was azeotropically separated. Then, the mixture was cooled to room temperature and the solution was washed with aqueous NaHCO3 (317 mL x 2) and water (317 mL). The residual water was azeotropically removed. The toluene was partially distilled (134 mL) and MeOH (134 mL) was added. The solution was then cooled to 0-5 0C and NaBH4 (6.5 g) was slowly added. The reaction mixture was stirred at room temperature overnight. Then the solvent was partially distilled (half volume) and the residue was washed with aqueous NaHCO3 (270 mL). The separated aqueous phase was extracted with toluene (135 mL x 2). The combined organic phases were then washed with water (135 mL). The residual water in the organic layer was azeotropically removed and the residue (aprox. 730 mL) was used directly in the next step.
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