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[ CAS No. 2577-40-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2577-40-4
Chemical Structure| 2577-40-4
Structure of 2577-40-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2577-40-4 ]

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Product Details of [ 2577-40-4 ]

CAS No. :2577-40-4 MDL No. :
Formula : C18H20N2O3 Boiling Point : No data available
Linear Structure Formula :H3N(C6H5CH2)CHCONH(C6H5CH2)CHCOO InChI Key :GKZIWHRNKRBEOH-HOTGVXAUSA-N
M.W : 312.36 Pubchem ID :6993090
Synonyms :
Chemical Name :L-Phenylalanyl-L-phenylalanine

Calculated chemistry of [ 2577-40-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.22
Num. rotatable bonds : 8
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 87.41
TPSA : 92.42 ?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) : -8.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.74
Log Po/w (XLOGP3) : -0.85
Log Po/w (WLOGP) : 1.37
Log Po/w (MLOGP) : 1.9
Log Po/w (SILICOS-IT) : 2.22
Consensus Log Po/w : 1.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.1
Solubility : 24.9 mg/ml ; 0.0796 mol/l
Class : Very soluble
Log S (Ali) : -0.61
Solubility : 76.7 mg/ml ; 0.245 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -4.82
Solubility : 0.00474 mg/ml ; 0.0000152 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.76

Safety of [ 2577-40-4 ]

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

Application In Synthesis of [ 2577-40-4 ]

* 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 [ 2577-40-4 ]

[ 2577-40-4 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 24424-99-5 ]
  • [ 2577-40-4 ]
  • [ 13122-90-2 ]
YieldReaction ConditionsOperation in experiment
71% With sodium hydroxide; In 1,4-dioxane; water; at 0 - 20℃; for 3.5h; A solution of (Boc) 20 (800 mg, 3.5 mmol) in 1,4-dioxane (5 ML) was added to a cold (0 C) solution OF DI-L-PHE-PHE (1 g, 3.20 mmol) in 1,4-dioxane (6 mL) and 1N NAOH (3.3 mL). The mixture was stirred at 0-5 C FOR 2 hours. Another portion of (BOC) 20 (100 mg) was added and the mixture was stirred for an additional 60 minutes at 0-5 C then at room temperature for 30 minutes. The mixture was then evaporated to dryness. The solid was taken in a mixture of water/EtOAc and pH was adjusted to 2 with 2N HCI. The aqueous layer was extracted 3 times with EtOAc. The combined organic layers were dried with brine and the solvent was evaporated. Some solid was insoluble in a mixture of EtOAc/CHC13 : it was removed by filtration. The desired N Boc-L-Phe-L-Phe 1 was obtained as a white foamy solid (913.7 mg, 2.215 mmol, 71% yield).
  • 2
  • [ 13122-90-2 ]
  • [ 2577-40-4 ]
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