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[ CAS No. 72072-06-1 ] {[proInfo.proName]}

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Chemical Structure| 72072-06-1
Chemical Structure| 72072-06-1
Structure of 72072-06-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 72072-06-1 ]

CAS No. :72072-06-1 MDL No. :MFCD02682635
Formula : C10H17NO5 Boiling Point : -
Linear Structure Formula :- InChI Key :DKLUNXGTJHDHIV-UHFFFAOYSA-N
M.W : 231.25 Pubchem ID :17989820
Synonyms :

Calculated chemistry of [ 72072-06-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.7
Num. rotatable bonds : 8
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 56.67
TPSA : 92.7 ?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) : -7.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.65
Log Po/w (XLOGP3) : 0.11
Log Po/w (WLOGP) : 0.94
Log Po/w (MLOGP) : 0.22
Log Po/w (SILICOS-IT) : 0.44
Consensus Log Po/w : 0.67

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -0.82
Solubility : 35.4 mg/ml ; 0.153 mol/l
Class : Very soluble
Log S (Ali) : -1.61
Solubility : 5.65 mg/ml ; 0.0244 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.38
Solubility : 9.73 mg/ml ; 0.0421 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.15

Safety of [ 72072-06-1 ]

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

Application In Synthesis of [ 72072-06-1 ]

* 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 [ 72072-06-1 ]

[ 72072-06-1 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 18938-60-8 ]
  • [ 72072-06-1 ]
  • [ 1613227-00-1 ]
YieldReaction ConditionsOperation in experiment
86% With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In dichloromethane; at 0 - 21℃;Inert atmosphere; To a stirred solution of N-Boc-Tyr(OH)-OBut (5) (2.26 g, 6.70 mmol), N-BocALA (3) (1.55 g, 6.70 mmol, 1.0 equiv) and DMAP (8.1 mg, 0.067 mmol, 0.01 equiv) in dry CH2Cl2 (135 mL, 0.05 M) at 0C was added EDC (1.54 g, 8.04 mmol, 1.2 equiv). The reaction mixture was stirred at 0C for 1 h and was warmed to rt. Stirring was continued overnight. Water was added and the organic layer was separated. The aqueous layer was extracted with EtOAc. The combined organic layers were washed with 1 M HCl, H2O, saturated NaHCO3 and brine, successively. The organic phases were dried (Na2SO4), and evaporated. The crude product was purified by flash column chromatography on silica gel (petroleum ether/EtOAc = 5/1 then 1/1) to give N-Boc-5-ALA-Tyr-OBut ester (6) as white foam (3.17 g, 86%).
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